lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: CIVNKRZMTRFCKS-TWZMENRJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.62, ALogP 5.98, HBA 3, HBD 0, PSA 63.45, QED 0.41
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CO)nc2ccccc2c1-c1ccccc1
InChIKey: BLDKHFYYGWJOMF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518.46, ALogP 6.7, HBA 3, HBD 1, PSA 53.43, QED 0.3
Compound (SMILES): COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1S(N)(=O)=O
InChIKey: AYXYFVWLDFTBIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 571.59, ALogP 4.64, HBA 7, HBD 1, PSA 107.89, QED 0.35
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)Oc3ccc(C(=O)c4cn(CCCC(=O)O)c5ccccc45)cc3O2)cc1
InChIKey: KIMLMLODGDVZSJ-WJOKGBTCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.59, ALogP 6.58, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: DNJKQYXTRBILHI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity was tested on cloned bovine Alpha-1A adrenergic receptor
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.62, ALogP 4.61, HBA 10, HBD 1, PSA 110.42, QED 0.32
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)C1(F)c1ccccc1
InChIKey: GFVDICSHRKOYBQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.13, ALogP 3.69, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: WEZFJPKJUIGDPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): CC(C)Cc1ccc([C@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-QFIPXVFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: BWIBKWVUAHMKER-INIZCTEOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.75, ALogP 3.89, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)C1(F)c1ccccc1
InChIKey: WODHYLKBRMKQDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.23, ALogP 2.93, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1
InChIKey: ITVMYFGQCMFWIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.46, ALogP 5.44, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: FESJTQVJBDVIDG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 601.67, ALogP 5.57, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)N(C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)CCc3ccc(O)cc3)[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)ccc21
InChIKey: VYTUYRDGUWKXBE-FECLWYEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1525.73
Compound (SMILES): O=C(Cc1ccccc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: LPORDOXFUPBWBR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.44, ALogP 4.32, HBA 4, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: CTTIMHOODJRMMQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 4.42, HBA 4, HBD 1, PSA 54.61, QED 0.83
Compound (SMILES): CC(=O)CC(=O)NCCCN1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: MZEHCTSKFFQDIJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.52, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PMMQOFWSZRQWEV-NCDWUXFWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.63, ALogP 3.76, HBA 11, HBD 1, PSA 151.46, QED 0.4
Compound (SMILES): CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CMPDCHYBXAHIJA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.57, ALogP 4.65, HBA 8, HBD 1, PSA 107.81, QED 0.32
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3C
InChIKey: XUTZDXHKQDPUMA-RTHGOUKRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.71, ALogP 7.17, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: QASMLJURBZXYNW-OULTVKDTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.68, ALogP 6.93, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): CC(C)CCCC(C)[C@H]1CCC2C3CC=C4NC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CUNINVBNANMBAN-FPDYRWRESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.64, ALogP 6.71, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): C[N+](C)(C)CCO.[Cl-]
InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)C1(F)c1ccc2ccccc2c1
InChIKey: KRPMNPRKVRQDJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.29, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1
InChIKey: BHWNKMZDGUUSLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 272.3, ALogP 4, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C=CCc1cc2c(cc1O)CC(CCc1ccccc1)O2
InChIKey: PJSQAAMQSHXRTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 280.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CCCN1CCC2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-AWKYBWMHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C1=NOC(c3ccc(C(=O)O)cc3)C1)C(C)(C)CCC2(C)C
InChIKey: BYGCKDZWHHOZMY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.51, ALogP 5.91, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)C1(Sc1ccccc1)c1ccccc1
InChIKey: ABKYTUWTUZKMFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.41, ALogP 4.75, HBA 3, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cncc(Br)c3)cc21
InChIKey: GHELUGIZMVFOKT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 349.25, ALogP 4.69, HBA 3, HBD 1, PSA 34.48, QED 0.76
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(C#N)cc(OC(F)(F)F)c3)cc21
InChIKey: RGDZKCWPZQMVRI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 5.31, HBA 4, HBD 1, PSA 54.61, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIKey: QXEZLMVQNMVYRX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.15, ALogP 3.91, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-AWKYBWMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: JSYXAMQNGRVZDR-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.46, ALogP 6.29, HBA 3, HBD 2, PSA 71.19, QED 0.22
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: BJEHFQWNCMHCBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BYQRFLXQLXLHND-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Rat liver Dihydrofolate reductase(DHFR)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)CC(Cc1ccncc1)C2
InChIKey: OQVIVKTTYYDAGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase by cell based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 225.29, ALogP 2.74, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: QYBAEPJHJXGPBW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 491.53, ALogP 2.64, HBA 7, HBD 2, PSA 129.72, QED 0.43
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: HDHAIYFBPPDPIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCCCC(F)(F)C(F)(F)F)s1
InChIKey: FKGIVIHRGSYAAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.34, ALogP 1.88, HBA 6, HBD 2, PSA 115.04, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VRAFZGTXFNQHGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C\c2ncc[nH]2)cc1
InChIKey: KEZZYCQFVMWFJF-AUWJEWJLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 250.28, ALogP 0.81, HBA 4, HBD 2, PSA 101.2, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: GOQORMIBYOZRHK-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: VFVUSRHPUOYRCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 2, PSA 122.06, QED 0.72
Compound (SMILES): N/C(S)=N/N=C/c1ccccn1
InChIKey: GXBCCUBTQFNGFA-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 180.24, ALogP 0.66, HBA 3, HBD 2, PSA 63.63, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]LSD as radioligand
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: OOJLJEDKMZDNKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 286.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1
InChIKey: QCDUWXTWVDOIDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 2, PSA 60.6, QED 0.85
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC
InChIKey: ZRFPOKUZWBSQLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 272.35, ALogP 2.11, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: ZHWDUKIUIZWUMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 347.45, ALogP 3.94, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73
Measurement: IC50 = 22660 nM (pChEMBL 4.639999866485596)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-SMIHKQSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki > 2823 nM (pChEMBL 5.548999786376953)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): NS(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: CQGQVNKFCSRASR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 207.64, ALogP 0.92, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation in presence of H2O2/NaCl measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1c(CCc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: JWXPTVVVLVRJEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.41, ALogP 3.44, HBA 5, HBD 2, PSA 90.71, QED 0.6
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: DRYMWBIWPSHKGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: PYSZMARKHQLZJY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.63, ALogP 4.25, HBA 7, HBD 2, PSA 129.72, QED 0.34
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: HLNBZYKOBLAYTJ-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki > 2823 nM (pChEMBL 5.548999786376953)
Descriptors: MW 538.65, ALogP -1.19, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: HQTLTGWAQGLCHN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509, ALogP 4.82, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): CNc1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1
InChIKey: VQGXDKWYDBXYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]LSD as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 2.3, HBA 5, HBD 2, PSA 85.08, QED 0.66
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OJIVGUBQABAVAH-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 554.65, ALogP -1.48, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
InChIKey: AYWZDQSVYRGCLX-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c1
InChIKey: LCSNDNCRMYQLCV-QFIPXVFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.53, ALogP 4.96, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C
InChIKey: DOUDCSREUZJYFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 258.32, ALogP 1.86, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: CNXOYJDOJBIVDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 286.38, ALogP 2.54, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: NQSAAPCTPUNSPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 377.43, ALogP -0.06, HBA 8, HBD 3, PSA 161.21, QED 0.66
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccccc1
InChIKey: UVRKUVNSKMUATC-FMIVXFBMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.35, ALogP -0.13, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccco1
InChIKey: MLPLUGYJGCEXRH-JXMROGBWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.31, ALogP -0.54, HBA 7, HBD 1, PSA 120.55, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
InChIKey: OELGUIBMBJLJPS-NXCFDTQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 594.76, ALogP 0.05, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: UMNLNRHEUYRDHL-IBGZPJMESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: VCMDLMHMVMHIKF-FQEVSTJZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.5, ALogP 4.36, HBA 5, HBD 2, PSA 89.65, QED 0.55
Compound (SMILES): Cc1c(CSc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: PLELQCWJTXDGHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.39, ALogP 2.79, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1
InChIKey: RPFDZEAPDWUCAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCCCC(F)(F)C(F)(F)F
InChIKey: HKMOWVBBDIDACP-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 396.36, ALogP 1.31, HBA 6, HBD 1, PSA 107.41, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIKey: KSMWSYNAJGWNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]LSD as radioligand
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.3, ALogP 1.67, HBA 6, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(Br)c2)cc1
InChIKey: VVFLAMYJXXXEAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.07, ALogP 3.02, HBA 4, HBD 1, PSA 73.05, QED 0.63
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: KYSRQHDFTNPRNI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 253.32, ALogP 1.67, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIKey: QUPMCECAIWKMMD-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Compound was evaluated for effective dose against Neuronal receptor in guinea pig ileum
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 741.91, ALogP 0, HBA 9, HBD 8, PSA 251.91, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: PUMKVXYNDYQHJI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 505.55, ALogP 2.95, HBA 7, HBD 2, PSA 129.72, QED 0.41
Compound (SMILES): Nc1cnc(-c2cccnc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: MSMUEUPZLNNJEQ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.56, ALogP 2.14, HBA 8, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OLTVRSUIOUTBRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 218.19, ALogP 0.18, HBA 5, HBD 1, PSA 112.53, QED 0.57
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): CC(C)C(=O)OC1=CC(=O)CCC1
InChIKey: MLGWSWNDNKNULL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 182.22, ALogP 1.82, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1[S+]([O-])c1ccccc1
InChIKey: KFQBSPAPUUVFBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (K103 N)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.79, ALogP 3.09, HBA 2, HBD 2, PSA 81.94, QED 0.73
Compound (SMILES): O=C1C=C(OC(=O)C2CC2)CCC1
InChIKey: PIYBFCTTYBXPRU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C1C=C(OC(=O)C2CCCCC2)CCC1
InChIKey: MIENDYAAHSVRNA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 222.28, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=C(OC1=CCCCC1)C1CC1
InChIKey: CWVLZBMJRVSYDH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: CEFKCGBMUZVVLI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.44, ALogP 4.46, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: RZABJMIODMWRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Rat liver Dihydrofolate reductase(DHFR)
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 298.39, ALogP 2.62, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2cc(O)ccc21
InChIKey: BNEKOIAODQYJNM-KPKJPENVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccncc1)C2=O
InChIKey: BXGNPXHVZUSSGT-JYRVWZFOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.28, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1
InChIKey: JGUNVLAWEAPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 187.22, ALogP 0.58, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by carbon dioxide hydration
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1
InChIKey: FJMIBKCZMSUKCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.47, ALogP 3.26, HBA 8, HBD 2, PSA 94.32, QED 0.63
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VLYJATOLYFZNCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.38, ALogP 2.45, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCOc1ccc(Nc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIKey: FVOYXCNJIASCPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.49, ALogP 4.06, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: MJBWRUCEYONERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.35, ALogP 1.65, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): COc1cccc2c1C/C(=C/c1ccncc1)C2=O
InChIKey: PBLNUULCDSCFID-XFXZXTDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 23014.42 nM (pChEMBL 4.639999866485596)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VUFHNPMFUHPXBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: In vitro inhibition of Escherichia coli dihydrofolate reductase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): Nc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: MNXFNUVFNQKSTM-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 526.53, ALogP 2.97, HBA 9, HBD 3, PSA 159.13, QED 0.21
Compound (SMILES): c1ccc(CN2CCC(n3cnc(-c4ccccc4)c3)CC2)cc1
InChIKey: JCQGRHIIKSHVDZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in HEK293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.44, ALogP 4.39, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CCC(C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1
InChIKey: MMMWNHFJRBVQKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.53, ALogP 3.6, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-OCEACIFDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C2=NCCO2)c1=O
InChIKey: LIGWYZKGLKGVSK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 463.47, ALogP 1.36, HBA 8, HBD 2, PSA 128.67, QED 0.52
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccncc4)ncc(N)c3=O)nc2c1
InChIKey: ATPWEZDSWMGFEE-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 552.55, ALogP 2.43, HBA 11, HBD 2, PSA 172.3, QED 0.2
Compound (SMILES): CCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PTXLIQGTDWMAAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.88, ALogP 4.32, HBA 6, HBD 2, PSA 75.86, QED 0.66
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32