lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: IHAXLPDVOWLUOS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant placental aromatase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor assessed as inhibition of PGE2-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE2-induced Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: DBWISUPGDHAXIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): Cn1c2ccccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: XIGDXFCDNWREER-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.58, ALogP 4.42, HBA 6, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC[C@H](O)[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12
InChIKey: GUZTXAUQPRPAHU-RDMFNCBLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as inhibition of CDCA-induced transactivation after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.57, ALogP 6.23, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H](CCCO)[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12
InChIKey: FUZYWESKSLTSJX-JHRRKWFBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) expressed in human HepG2 cells co-expressing RXR assessed as beta-galactosidase activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.65, ALogP 7.26, HBA 2, HBD 1, PSA 33.37, QED 0.54
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3OC(=O)c3ccccc3)c2n1
InChIKey: KKIOXGKWHHDPLE-QZDOHJIMSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.41, ALogP 0.84, HBA 14, HBD 5, PSA 238.67, QED 0.1
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: BKMFDOGRJDKZHH-SUSBGDECSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.47
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: MVEBOWLCRZECEK-HWGIVQQCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonist activity at rat brain P2Y1R transfected in HEK293 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 537.45
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: MVEBOWLCRZECEK-HZHIYJPUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 537.45
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: MSFBRNPFFXUBCS-JKIFHMNBSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 604.37
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: MSFBRNPFFXUBCS-SHQUJPGESA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 604.37
Compound (SMILES): BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LUVDNBORUGKGRG-XPWFQUROSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 912.19
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WCQBIMFYOAUQBM-YBNSYAJOSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 912.19
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WCQBIMFYOAUQBM-IQKRUSPUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 912.19
Compound (SMILES): [11CH3]n1cc(Sc2ccc(Cl)cc2)c(-c2ccc3ccc(C(N)=O)nc3c2)n1
InChIKey: OYPLADYECBDMNJ-BJUDXGSMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 394.89, ALogP 4.54, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): NC(=O)[C@H]1C[C@@H]1c1ccc(-c2nn(C3CC3)cc2Sc2ccc(Cl)cc2)cc1
InChIKey: JBSBOJRBMICSPP-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 409.94, ALogP 5.28, HBA 4, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2nc(C3CC3)n(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: JTNJHVMHCJOQKC-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.01, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cc2)c(Sc2ccc(Cl)cn2)n1C
InChIKey: XZDXWCNFNPOZDA-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.97, ALogP 4.79, HBA 5, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: WRBFPGYDKJBYBI-SJORKVTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 receptor (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2c(Sc3ccc(Cl)cn3)ncn2C)cc1
InChIKey: VMUDUGYQARUVSK-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2nc[nH]c2Sc2ccc(Cl)cn2)cc1
InChIKey: JCDQNWAFZWEYBZ-CVEARBPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.92, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(N)=O)cc2)c1Sc1ccc(Cl)cn1
InChIKey: WCLZHKUMTXYZSB-CABCVRRESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.89, ALogP 3.88, HBA 5, HBD 1, PSA 73.8, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: HFGOIDRTZLGILV-CVEARBPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.92, ALogP 4.14, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(CCF)c2Sc2ccc(Cl)cn2)cc1
InChIKey: RTPIAMOYIHBFLZ-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 444.96, ALogP 4.91, HBA 5, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cn1
InChIKey: OULHELCNZOKISR-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 430.94, ALogP 4.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: YGEYEIKRQXVBIX-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.96, ALogP 4.82, HBA 5, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: GDYYVTDLGAOGIW-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.96, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(N)=O)cc2)c1Sc1ccc(Cl)cc1
InChIKey: CNFNNGZQMWPCGR-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.9, ALogP 4.48, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: SUVUUEPZOQGVFO-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.93, ALogP 4.74, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cc1
InChIKey: WPDKWBUTITWEQY-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.95, ALogP 5.08, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: FDFGHQMJROPWJE-UXHICEINSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.98, ALogP 5.42, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): [3H]C([3H])([3H])n1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cc2)c1Sc1ccc(Cl)cn1
InChIKey: WRBFPGYDKJBYBI-RLQOPPFOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding affinity to FAAH in human cortical homogenates
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CC1
InChIKey: XHPYDZCLEPCDRX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.4, ALogP 6.4, HBA 3, HBD 2, PSA 38.05, QED 0.48
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL1 (unknown origin) expressed in mouse 32D cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: KTUFNOKKBVMGRW-BMSJAHLVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT K642E mutant (unknown origin) expressed in human GIST882 cells assessed as cell growth inhibition by ATP-depletion assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: KYXXZGFCBQFNOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: IAXCCAHOKNMOII-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 463.65, ALogP 5.15, HBA 5, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: OBWVPNLXYFESGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.59, ALogP 3.48, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(SC)cc2)CC1
InChIKey: NJEUWDQVSSOGDD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.61, ALogP 4.14, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: QIMGMHULMOXSPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.54, ALogP 4.16, HBA 5, HBD 1, PSA 57.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: MRZXGFAYAQXVTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.56, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): C=Cc1ccc(C(=O)NCCCCN2CCCN(c3ccccc3OC)CC2)cc1
InChIKey: FXMDNGYJSZHADA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.56, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: XNEFEJLBHUTYJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.97, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: KFYDJOCWGSDKIF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.51, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIKey: PCUAVOCFDVWQAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 401.58, ALogP 3.79, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: SCWHHXLTCHIVBS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.56, ALogP 3.9, HBA 4, HBD 2, PSA 60.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: MGLBPQCNRNAVCP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 437.61, ALogP 4.63, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccccc3)s2)CC1
InChIKey: FHXDBZHSFZNQBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.65, ALogP 5.15, HBA 5, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCO)cc2)CC1
InChIKey: PITWYMITJRIVTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.57, ALogP 2.95, HBA 5, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: MWNMVEFIIAOCJG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 483.61, ALogP 4.63, HBA 5, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)s2)CC1
InChIKey: GWGVZWMERZAHNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 466.45, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIKey: MGDBVKSSHFDIJD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 481.64, ALogP 5.29, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)nc2)CC1
InChIKey: PECGTMPBAIIWKZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.95, ALogP 3.47, HBA 5, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)nc2)CC1
InChIKey: YEQXLZYCVNXKRF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 461.4, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc(OC)c2OC)CC1
InChIKey: IVQSQRPBZRNZBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.57, ALogP 3.43, HBA 6, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): CNc1ccc(C(=O)NCCCCN2CCCN(c3ccccc3OC)CC2)cc1
InChIKey: RMHPZAHOFLURDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human dopamine D4.4 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.56, ALogP 3.46, HBA 5, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: CRCKNDMRYHWSFU-GMTAPVOTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: CRCKNDMRYHWSFU-MXWKQRLJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: PSXHOFQSKGRHCR-GMTAPVOTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1
InChIKey: XWRWZQJAOJYIJU-IJLUTSLNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.39, ALogP 3.1, HBA 5, HBD 2, PSA 75.96, QED 0.78
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1
InChIKey: SIBOOLLVAJCRIK-IJLUTSLNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.41, ALogP 3.3, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-UTUOFQBUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-VWYCJHECSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-UTUOFQBUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HMJUPPDIEBZXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 270.34, ALogP 2.91, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYIDMIPBBSZNSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.36, ALogP 2.95, HBA 4, HBD 2, PSA 66.73, QED 0.78
Compound (SMILES): C[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: ODKRLHFQINJCSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.39, ALogP 3.65, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): OC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: RSHHUIIGMVULDH-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.38, ALogP 3.17, HBA 5, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: JRWILHWFQCKSTH-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 338.42, ALogP 2.52, HBA 6, HBD 2, PSA 93.76, QED 0.76
Compound (SMILES): CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIKey: XXFZOVSPBCEWTB-VUUHIHSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins in presence of whole blood
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
InChIKey: BKVMTNCJXJBZBI-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.4, ALogP 2.04, HBA 6, HBD 2, PSA 110.83, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIKey: SMHDJPTUYOMJEU-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.39, ALogP 3.08, HBA 5, HBD 2, PSA 87.04, QED 0.71
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: VGEYVZCUTRKVTN-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PAIBKVQNJKUVCE-JUENUIDLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.69, ALogP 6.3, HBA 3, HBD 3, PSA 94.83, QED 0.4
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1O
InChIKey: PPYNQLALOAWLJW-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: FTGUWURNNBVUBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.47, ALogP 3.49, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: PVZRBQHDDWNKDW-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.46, ALogP 4.87, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: GHYZGSZITPRQRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.47, ALogP 3.22, HBA 7, HBD 4, PSA 118.64, QED 0.34
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3(F)F)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: WTEGSNARHOVIJM-NUHJPDEHSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.41, ALogP 4.12, HBA 6, HBD 4, PSA 107.2, QED 0.39
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.33, ALogP 1.94, HBA 7, HBD 2, PSA 126.28, QED 0.82