lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: AMXJIKRNCOHDNZ-CODVFHOUSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 870.15, ALogP 2.42, HBA 10, HBD 7, PSA 229.13, QED 0.1
Compound (SMILES): CC1(C)CCNC(=O)[C@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UJHRYCHNFLBUEJ-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(Cl)ccc21
InChIKey: JVPPTVNJBXFSPQ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.77, ALogP 3.67, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): COc1cnc2c3c(ccc2c1)-c1ccccc1S(=O)(=O)N3
InChIKey: PAGUEXPGJGKHKX-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.35, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1cnc2c3c(ccc2c1)-c1ccccc1S(=O)(=O)N3
InChIKey: IJYUOIAZTPLDSK-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.35, ALogP 3.32, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(F)ccc21
InChIKey: KNMYXLXOQAHLHK-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 300.31, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: XFAYJVUYCNWUEQ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.33, ALogP 3.96, HBA 5, HBD 1, PSA 102.2, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CNSXDPYRIAFYKG-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 460.53, ALogP 2.84, HBA 6, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: VTMJBTAZUZNDBS-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QFAVBCHJZGCQGB-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.58, ALogP 3.31, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCC2OCCO2)cc1
InChIKey: CEKXYBHYDCNTLT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 511.02, ALogP 4.46, HBA 5, HBD 2, PSA 100.1, QED 0.31
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCn2ccnc2)cc1
InChIKey: NXDUYTJKKDOUSB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.05, ALogP 4.98, HBA 5, HBD 2, PSA 99.46, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: FOONBYIHFUMRSX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N(c3cccc(F)c3)[C@@H]2c2ccc(OC)cc2O)c1
InChIKey: SANTUYKHLCMWKE-WXFUMESZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.47, ALogP 4.05, HBA 7, HBD 2, PSA 97.69, QED 0.51
Compound (SMILES): COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c1
InChIKey: LCTFVVUQENWBFG-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.44, ALogP 4.05, HBA 6, HBD 2, PSA 88.46, QED 0.58
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-BVAGGSTKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells
Measurement: EC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COc1ccc(OC[C@@H](O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)cc1
InChIKey: SSMVVQCTDRZYPH-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.44, ALogP 4.05, HBA 6, HBD 2, PSA 88.46, QED 0.58
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-OZXSUGGESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells
Measurement: EC50 = 0.0396 nM (pChEMBL 10.399999618530273)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-JYFHCDHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(F)c(F)c2)CC1
InChIKey: YZFGLYSCMDRPPR-HEHLMWRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 601.76, ALogP 4.64, HBA 5, HBD 1, PSA 59.13, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(F)c(Cl)c2)CC1
InChIKey: KMWZPGLREBIDRH-HEHLMWRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.21, ALogP 5.16, HBA 5, HBD 1, PSA 59.13, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: WVBCGMUEKUKCNZ-HEHLMWRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 651.77, ALogP 5.52, HBA 5, HBD 1, PSA 59.13, QED 0.34
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: YIRWGCANORBOOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 427.61, ALogP 4.39, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: FOHZGCHKLPIBBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COC(=O)CCC(=O)OC[C@H]1[C@@H](c3ccc(Cl)c(Cl)c3)CC3CC[C@H]1O3)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: PFAAQRLRJQZICN-PXJINDFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 669.47, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(C(F)(F)F)o1
InChIKey: WRYKATOCEQATEA-UEVCKROQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.56, ALogP 4.02, HBA 4, HBD 2, PSA 91.65, QED 0.58
Compound (SMILES): Fc1ccc2cc(C[C@@H]3CCCN3)[nH]c2n1
InChIKey: NWXQBIGZOUYUBE-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.26, ALogP 2, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CNC1=Nc2ccccc2C(C)N1
InChIKey: RSJLYEIETDMSCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 175.24, ALogP 1.56, HBA 3, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)Cc4cc(F)cc(F)c4)ccc3oc2=O)cc1
InChIKey: YWZCKVAHVJWALI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 582.65, ALogP 6.5, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)ccc3oc2=O)cc1
InChIKey: OWHHSAFAYNBMOB-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 594.66, ALogP 6.97, HBA 5, HBD 1, PSA 71.78, QED 0.1
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OCCNC(=O)CCc4ccc(F)c(F)c4)ccc3oc2=O)cc1
InChIKey: VXLNOYAINXJRCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 596.67, ALogP 6.89, HBA 5, HBD 1, PSA 71.78, QED 0.12
Compound (SMILES): CN(C)Cc1ccnn1-c1ccc(N2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1
InChIKey: BQHWDQRBFAWESG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 548.07, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CN(C)Cc1nocc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: HKCAMAZWXYAKKV-CSKARUKUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.03, ALogP 3.95, HBA 7, HBD 1, PSA 95.75, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](OP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[K+].[K+].[K+]
InChIKey: CVLFZGYKTVBCKR-MKKRAYBHSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 499.54, ALogP 3.99, HBA 5, HBD 4, PSA 150.23, QED 0.36
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: CIIKNCICYINXBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: DNNVPDHNAOWAES-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 555.64, ALogP 6.14, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): C[C@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: LPPBOVHAKQVPRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 498.36, ALogP 7.4, HBA 4, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): c1ccc(COc2ccc(CCN3CCCC3)cc2)cc1
InChIKey: VREWPTOWOFJSKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1cncc(CCN2CCCC2)c1
InChIKey: YWULZWMGJASRBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): C[C@H]1CCCN1CCc1cccnc1
InChIKey: WJLLZUXQRCOTAJ-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1cccnc1
InChIKey: WJLLZUXQRCOTAJ-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: VNNQRRDLFVIBEX-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 634.67, ALogP 5.67, HBA 5, HBD 1, PSA 59.13, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)ccc2F)CC1
InChIKey: YEUBWLQDBIKYSD-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 601.76, ALogP 4.64, HBA 5, HBD 1, PSA 59.13, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): c1ccc(-c2csc(Cn3ccnc3)c2)cc1
InChIKey: LOGYRTOPJWOZEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 240.33, ALogP 3.66, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCSC4)N[C@H]3C)CC2)n1
InChIKey: VYAMPVHIDXDVDB-UBHSHLNASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.57, ALogP 0.39, HBA 8, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCCC4)N[C@H]3C)CC2)n1
InChIKey: GWZAVMKCMKDTFT-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.53, ALogP 0.48, HBA 7, HBD 1, PSA 81.67, QED 0.81
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIKey: XJVSLJYGEVCAOP-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.47, ALogP 0.81, HBA 7, HBD 1, PSA 81.67, QED 0.76
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC)c1
InChIKey: HXZJTUDXVFHWOB-RWCYGVJQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]L-nicotine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n1
InChIKey: IAVNDDPBDUGFJJ-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.54, ALogP 0.01, HBA 8, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 394.43, ALogP 5.14, HBA 5, HBD 1, PSA 91.81, QED 0.52
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: BRKDRAMGEIRGGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.57, ALogP 3.84, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: WILWGBIICPMADK-ZCQJKULCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in transfected cell membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 738.62, ALogP 9.56, HBA 6, HBD 0, PSA 59.08, QED 0.15
Compound (SMILES): Fc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: NWXQBIGZOUYUBE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 219.26, ALogP 2, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): C/C(=C\S(=O)(=O)NC1CCN(c2ccc(-n3cncc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1
InChIKey: LQSDVSLUDFUDNW-FYWRMAATSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 538.07, ALogP 3.87, HBA 7, HBD 1, PSA 87.54, QED 0.47
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4[nH]cc(Cl)c4c3)C2=O)c(F)c1
InChIKey: QCGIBWNUTURELJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 531.01, ALogP 3.29, HBA 6, HBD 2, PSA 103.33, QED 0.38
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]
InChIKey: PMJFANANZIITQW-DSEWDDFPSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 643.67, ALogP 5.56, HBA 7, HBD 4, PSA 168.69, QED 0.09
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[K+].[K+].[K+]
InChIKey: GLGBBQGKXXIFOB-XRCORJDJSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 597.77, ALogP 7.5, HBA 4, HBD 4, PSA 133.16, QED 0.16
Compound (SMILES): CCC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: ZRMFHWUDQQZCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 244.12, ALogP 2.99, HBA 3, HBD 2, PSA 50.41, QED 0.8
Compound (SMILES): CC1NC(N)=Nc2ccc(Cl)c(Cl)c21
InChIKey: DWIXBLOYUJIYNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): CNC1=Nc2cccc(Cl)c2C(C)N1
InChIKey: OVCRQVHRSLIVTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 209.68, ALogP 2.21, HBA 3, HBD 2, PSA 36.42, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2ccccc2c1
InChIKey: PSTMOSWQMHZABO-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.36, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C1=Nc2ccccc2CN1
InChIKey: MNTBAXGKERZVOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 175.24, ALogP 1.34, HBA 3, HBD 1, PSA 27.63, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCC[C@H]1C
InChIKey: WQQYBBSQIRDHBH-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 270.38, ALogP 3.68, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: NDBKWORQJKXTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 373.5, ALogP 5.44, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): c1ccc2cc(CCN3CCCC3)ccc2c1
InChIKey: BUFGWZZSSJWXIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 225.34, ALogP 3.48, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc(CCN2CCCC2)nc1
InChIKey: OXEFHEYEQUISKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): C[C@H]1CCCN1CCc1ccccn1
InChIKey: ICWSPDRNRGQWAB-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccccn1
InChIKey: ICWSPDRNRGQWAB-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PAD4 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cc1cccc([C@@H]2CN(C(C)C)C[C@H]2C(=O)N2CCN(c3c(F)cccc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)c1
InChIKey: YWHUDUIEXKHFJO-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 579.81, ALogP 4.67, HBA 5, HBD 1, PSA 59.13, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cccc(F)c2)CC1
InChIKey: LIOMBGTYRNUNNP-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 583.77, ALogP 4.5, HBA 5, HBD 1, PSA 59.13, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: MCMJKTRQPMEZMX-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 651.77, ALogP 5.52, HBA 5, HBD 1, PSA 59.13, QED 0.34
Compound (SMILES): CC(C)c1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: CZCMGAZCRFIVEM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.56, ALogP 0.91, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): COCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: GJLJHOIRXPMROL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.53, ALogP -0.07, HBA 8, HBD 1, PSA 90.9, QED 0.73
Compound (SMILES): CCCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: XVHUBLYBAOVMGO-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.56, ALogP 0.74, HBA 7, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: HIZHUDHSNMVOFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.47, ALogP 4.14, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): C[C@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: CNAHRPLBYREXJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 383.47, ALogP 3.26, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC1NC(NC2CCC2)=Nc2ccccc21
InChIKey: IAOSQRYQTIULAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 215.3, ALogP 2.48, HBA 3, HBD 2, PSA 36.42, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(Br)o1
InChIKey: RVBVZPHIYSUNEI-UEVCKROQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.46, ALogP 3.76, HBA 4, HBD 2, PSA 91.65, QED 0.57
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: HZRDBNNJLUYHJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.59, ALogP 4.09, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CCOC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DRQSQGYYPZMJLQ-GUVZCDSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss mouse vas deferens assessed as inhibition of electrically-stimulated twitch
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 331.46, ALogP 3.26, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(=O)O
InChIKey: BLVJRSYXUQVYGU-PRHRJOMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss mouse vas deferens assessed as inhibition of electrically-stimulated twitch
Measurement: EC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 275.35, ALogP 2, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3cc4cc(Cl)ccc4s3)C2=O)c(F)c1
InChIKey: KCAWJHOCWIRPFO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 548.07, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CCC1NC(N)=Nc2cccc(Cl)c21
InChIKey: MICIQKQOEFSTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 209.68, ALogP 2.34, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O.[K+].[K+].[K+]
InChIKey: AKUVAGBTKFOTKF-YLRGODKFSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.55, ALogP 3.91, HBA 6, HBD 4, PSA 159.46, QED 0.23
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3ncc(-c4ccc(Cl)s4)s3)C2=O)c(F)c1
InChIKey: KFSCNUGXNIOMGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 581.12, ALogP 4, HBA 9, HBD 1, PSA 100.43, QED 0.34
Compound (SMILES): CCCC1NC(N)=Nc2ccccc21
InChIKey: GMMVLHFFOQJVPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 189.26, ALogP 2.08, HBA 3, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CCC1NC(N)=Nc2ccccc21
InChIKey: FUFWGLRRMNVLPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 175.24, ALogP 1.69, HBA 3, HBD 2, PSA 50.41, QED 0.68
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCC[C@@H]1C
InChIKey: WQQYBBSQIRDHBH-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 270.38, ALogP 3.68, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: CSKRGJHHWSHZAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.38, ALogP 7.12, HBA 4, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCN1CCCC1
InChIKey: QQTGDEXCYFYOAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 256.35, ALogP 3.29, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(CCN3CCC[C@H]3C)cc2c1
InChIKey: QGPFBJWQIPCKTR-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccccc4C(F)(F)F)nc3-c3ccccc3)cc21
InChIKey: PZIQORVTXWOXED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.56, ALogP 5.95, HBA 6, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): CCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: XFINKWKUYKZOKM-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 392.53, ALogP 0.35, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: PPTOSGVZGIFRJG-QXIHQKPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 600.22, ALogP 5.02, HBA 5, HBD 1, PSA 59.13, QED 0.42
Compound (SMILES): COc1cccc([C@@H]2CN(C(C)C)C[C@H]2C(=O)N2CCN(c3c(F)cccc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)c1
InChIKey: KEVDDJINAKGHQN-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 595.8, ALogP 4.37, HBA 6, HBD 1, PSA 68.36, QED 0.42
Compound (SMILES): CCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: XDTYNZLRQJEAAQ-QABIKYMTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 cells
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 965.21, ALogP -0.68, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)no1
InChIKey: PIMVANAHAQTRAK-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.43, ALogP -0.37, HBA 7, HBD 1, PSA 94.81, QED 0.78
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2ncns2)CC1
InChIKey: OWSSWHKNDPNGBT-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.48, ALogP -0.21, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIKey: SYZMKZBTICLWQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 365.48, ALogP 3.12, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): Cc1ncc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)s1
InChIKey: FVSPQJTVDDBUNG-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: NWKCIVHGGAEYQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIKey: KPNDZYJBDZIKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): Brc1ccc2cc(C[C@H]3CCCN3)[nH]c2n1
InChIKey: OCFYPBCFRVXYMC-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.17, ALogP 2.62, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CNC(=O)c1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)o1
InChIKey: ZTBNKBPJIDLGGZ-AGILITTLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.62, ALogP 2.36, HBA 5, HBD 3, PSA 120.75, QED 0.51
Compound (SMILES): Cc1cc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)oc1C
InChIKey: YMXOAACPWKJRCP-QLBJFCOMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 479.62, ALogP 3.62, HBA 4, HBD 2, PSA 91.65, QED 0.63
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIKey: UAMJMVVFCUPWDE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.04, ALogP 3.96, HBA 6, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c(F)c1
InChIKey: DKRDUCDSTOZUTF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.07, ALogP 4.02, HBA 7, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OCCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[K+].[K+].[K+]
InChIKey: GVJWDWWOABRNHD-AAAMFJCYSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 655.85, ALogP 7.91, HBA 5, HBD 4, PSA 142.39, QED 0.09
Compound (SMILES): C[C@]12CC[C@H](OCCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[K+].[K+].[K+]
InChIKey: UZAOGCJGEJXAIC-SYIFAUTFSA-K
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human PSMA
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 557.62, ALogP 4.4, HBA 6, HBD 4, PSA 159.46, QED 0.2
Compound (SMILES): CS(=O)(=O)O.Cc1nc(-c2ccc(F)cc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1
InChIKey: HWEHYUDTWMIDEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.47, ALogP 3.85, HBA 6, HBD 2, PSA 106.66, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(CCN3CCCC3)cc2c1
InChIKey: UXDACHZONACAIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CS(=O)(=O)O.Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1
InChIKey: JIKFQCOQCRQRFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.48, ALogP 3.71, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(CCN3CCC[C@@H]3C)cc2c1
InChIKey: QGPFBJWQIPCKTR-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccc(Cl)cc4)nc3-c3ccccc3)cc21
InChIKey: MRTDMTBQTBCJDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492, ALogP 5.58, HBA 6, HBD 2, PSA 106.66, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4ccncc4)nc3-c3ccccc3)cc21
InChIKey: JUQJCDTTZBHMQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.55, ALogP 4.32, HBA 7, HBD 2, PSA 119.55, QED 0.4