lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)s1
InChIKey: AKQDDAGZOVUBQR-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): C[C@@H]1NC(N)=Nc2cccc(Cl)c21
InChIKey: XFMPGBXLGWZMQP-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 195.65, ALogP 1.95, HBA 3, HBD 2, PSA 50.41, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: NTOOJLUHUFUGQI-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: PQCMELOIIPXKML-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.52, ALogP 4.78, HBA 7, HBD 4, PSA 138.59, QED 0.21
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1cccc(OC)c1
InChIKey: XQRFKDJVDZKQDO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.52, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
InChIKey: XHZPPFKLWGSAMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JVCPYPQAYGVFKK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.41, ALogP 2.94, HBA 8, HBD 3, PSA 169.7, QED 0.19
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NTHJOVDURNHHQP-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: KINIBOSGQKLOIT-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.85, ALogP 3.69, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.582 nM (pChEMBL 9.229999542236328)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)(C)OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CRCQUPUJAMIWQE-AZKXBNKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-UBPYUYODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): Cc1csc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: QOKSEPRQIMJQDD-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.51, ALogP 0.7, HBA 6, HBD 1, PSA 68.78, QED 0.84
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: DWIOHHAGWJCPQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.98, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nnc(-c2cccc(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: LOQFPSAYBYTGOA-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 333.39, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NDAUWXQUCGWZGL-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.46, ALogP 3.43, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: UKZVMBMYDRZSBX-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged wild type 3 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): NC1=Nc2cccc(Cl)c2CN1
InChIKey: UDUQYNVUNNDSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): NC1=Nc2ccc(Cl)c(Cl)c2CN1
InChIKey: VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 216.07, ALogP 2.04, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): Cc1nsc(N2CCCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: OLYKJWCSZWALRH-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.53, ALogP 0.49, HBA 7, HBD 1, PSA 81.67, QED 0.81
Compound (SMILES): Cc1nsc(C2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: VOGHUMVQJUHEBV-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.51, ALogP 1.15, HBA 6, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: ADOGGHZNEGBRNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 283.32, ALogP 2.98, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LKRPIMOVLOWXBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
InChIKey: PZVDYPMNMHJRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 289.71, ALogP 2.86, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): CCc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CVJDIBOZSPIVKU-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: SKVZAVBUTKYIAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35383
Assay: Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: PAFAWYISTWGZAG-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1C.[Na+]
InChIKey: ZMXRETZYSNXXLP-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): CCOC(C)O[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: CJCCEOMVGVWFDI-VGQJWJISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COCO[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: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: RAEJZLUTUUNZSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: WUVTVUSVMWDLCA-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.5, ALogP 0.1, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): COc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: NWEWYDOUXVOLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 255.27, ALogP 2.2, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: WZXBWZLVHBHFDT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.94, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RHIIBCBXFYNAOU-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUUHQEFCLDKFAL-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: LYHWJPDKQGCMKY-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-RASJINCSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3R
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-UKAHRKLESA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: LWADKIHYDIYKDX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GEUMIEIEKKCMCZ-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.57, ALogP 1.45, HBA 7, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WMIWAHNZDCLEIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.42, ALogP 5.21, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: QMNHMVCEPQWJSQ-YBCXJFLXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 885.08, ALogP 6.97, HBA 12, HBD 2, PSA 152.14, QED 0.05
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ODHBRFGOHMIIEN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SBAQYPMYNRQKBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.37, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.41, ALogP 3.03, HBA 6, HBD 3, PSA 126.56, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: TXMRAEGWZZVGIH-UHFFFAOYSA-M
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Displacement of ssDNA with ATTGTCA (m6A) CAGCAGA-FAM from human FTO measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 382.19, ALogP 2.05, HBA 5, HBD 2, PSA 114.53, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDPYLPBMPHWVGO-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 3.38, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IEZYEEBKOXBUJC-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 3.77, HBA 8, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UEIIMJAHRTUJMW-ZZIVESEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.58, ALogP 4.63, HBA 8, HBD 0, PSA 101.27, QED 0.3
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NZBRXUBKIJFZOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.38, ALogP 4.67, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: BVGHDOMJGHGNCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: HKIIFTOBMULLCQ-WKAHBFOZSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 841.02, ALogP 6.96, HBA 11, HBD 2, PSA 142.91, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GBROUOPQHPBRHI-DJGQEPPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.7
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RUKCGYZDLPIDHQ-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.48, ALogP 3.99, HBA 8, HBD 0, PSA 101.27, QED 0.33
Compound (SMILES): COCCOCO[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: PIISJSXOJJEJHX-BYDLNXCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.54, ALogP 3.07, HBA 9, HBD 0, PSA 110.5, QED 0.32
Compound (SMILES): CC1NC(N)=Nc2c(Cl)ccc(Cl)c21
InChIKey: NTQGRGIDSHBSJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: KYTPZOARRDNICZ-TWLRFMQXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 782.94, ALogP 6.9, HBA 10, HBD 2, PSA 133.68, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: MEWOLNCWQUCYPM-BOVCXGLBSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 796.97, ALogP 6.94, HBA 10, HBD 2, PSA 133.68, QED 0.07
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BESVDGAGHUYOPY-WFOQEEKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 3.4, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FRUCKVROBALDJE-BYDLNXCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CWFMTHRKTLKOGU-PEVIRZATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1
InChIKey: HDLWINONZUFKQV-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UIQMVEYFGZJHCZ-SSTWWWIQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [125I]PIPAG to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-NZVBXONLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cc(Cl)c(C)c2c1N=C(N)NC2C
InChIKey: VZZRHPWRULQIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 239.71, ALogP 2.27, HBA 4, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(N)=N2
InChIKey: JBVXDZODHTVXQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 225.68, ALogP 1.96, HBA 4, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(OC(C)C)cccc2C(C)N1
InChIKey: PGMNDAZLZGOWHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 233.31, ALogP 2.34, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): CC(C)Oc1cccc2c1N=C(N)NC2C
InChIKey: CWVMKYZWIKCBIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 219.29, ALogP 2.08, HBA 4, HBD 2, PSA 59.64, QED 0.8
Compound (SMILES): CCCOCO[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: WNDQODUGHMFWNT-BYDLNXCSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): CCCCOCO[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: SWDPRRWCLDGMFD-VHPHCEBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: PKOLTBBFTJODIG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HBSKTTXZUZBHRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.6, ALogP 4.15, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BYLSJFOFBQNZSU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1
InChIKey: CCGCNRFJWOIIDQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
InChIKey: QZNXPVYAMUSJAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 244.13, ALogP 2.86, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): COc1cccc2c1N=C(N)NC2C
InChIKey: SCKPQZMXGISHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human recombinant 5HT1D receptor expressed in HEK293-EBNA cells
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 191.23, ALogP 1.31, HBA 4, HBD 2, PSA 59.64, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1cc(CCN2CCCC2)ccn1
InChIKey: GNJYGFKCUMGKOY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NCTDWZFQXDIUEY-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 5.12, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOHFVFXITPDEDK-MHWRWJLKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLUHDVSELBSKPI-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChIKey: YLAZEWZHIRBZDA-NFBKMPQASA-N
Target: Alkaline ceramidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5QJU3
Assay: Inhibition of alkaline ceramidase 2 in human HL-60 cells using 3H]C16-ceramide as substrate after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: QEZYWFVOEUVTBF-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PAQQGWPGFHHBBN-GZTJUZNOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(N)ccc12
InChIKey: GLNDAGDHSLMOKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.19, ALogP 1.68, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: PZOXHDZLMHAWOO-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IJEQJCKQAKELNC-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 305.32, ALogP 1.99, HBA 5, HBD 1, PSA 115.66, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1)NO
InChIKey: FGJCGXHQLHHNFO-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): Oc1ccccc1CNCCNCc1ccccc1O
InChIKey: MLFXJCXPSODAIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 272.35, ALogP 1.98, HBA 4, HBD 4, PSA 64.52, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: FILCWTJCNLYKQZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: QTQBWKGZTBCDEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.83, ALogP 3.78, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(OC)cc2)n1
InChIKey: GVHQDMHRJGJQHF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 3.52, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCCc2ccccc2)n1
InChIKey: RGPCIPPBXWHJOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.56, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: OPUFYXLEFFRGSQ-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(F)cc2)cc1
InChIKey: BKZPDMSMFWCHPI-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.27, ALogP -1.2, HBA 9, HBD 5, PSA 145.91, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: RSVOVHDOLNWYER-RYZVYYIHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.54, ALogP 4.18, HBA 3, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: VMUWYGVIWGRWFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as reversal of NECA-mediated inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccccc2Cl)n1
InChIKey: GCOZWYSMVAXUDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: FLWXLMCWOAPBNP-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.91, ALogP 4.88, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: IBPCNRNTIRZRJZ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCCOc1cc(NC(=O)CC)nc(SCCC)n1
InChIKey: LDWFVJJZFOZGAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 283.4, ALogP 3.12, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-HFXSLSFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WRHNLIOZZWRRPX-MFYLVTQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XGQDPCKDESSOSN-YDYXKFJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OVWRNTYBUBIDEH-OUBLWOLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 460.57, ALogP 2.68, HBA 5, HBD 3, PSA 82.03, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NDMFIPAPAHHNRM-YDYXKFJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 490.6, ALogP 2.69, HBA 6, HBD 3, PSA 91.26, QED 0.58
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SODRQESUEWMWQE-YDYXKFJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 474.6, ALogP 3.07, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12
InChIKey: ZIDMZBIYZNIQPJ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.96, ALogP 3.04, HBA 4, HBD 2, PSA 70.67, QED 0.57