lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MZQXVMRVTJDWCK-RVVCTDIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 533.07, ALogP 4.4, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C#N)cn2)CC1
InChIKey: OZWDMNVFECDCCS-ROUUACIJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 1, PSA 96.05, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RTIXOOXRVMHTBL-CHXIJPCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 505.06, ALogP 4.58, HBA 5, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(=O)O)cn2)CC1
InChIKey: FRCBKXRKIDHEMG-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FFDBZKOGLUZBID-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.03, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(NCC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LHHZTZQOZGGGTA-WZYLLMEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.06, ALogP 4.88, HBA 5, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: CUVBGWMAORETGV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.51, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XDXBTYKYLDMHQZ-HVNGRDOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 533.07, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOKLDXGRMJGSQV-ZLPBPMGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 493.05, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIKey: PAOXGRAINLIPSS-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: FIMRNLAKAARHPD-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1
InChIKey: RXXDJBWYJTWSKV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.42, ALogP 3.73, HBA 4, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(NCCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FHAIOTGQHWJDDS-ZBBWKFRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.07, ALogP 4.8, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cc(C(=O)O)ccn2)CC1
InChIKey: IOAAMFBNDAGZGU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 371.44, ALogP 1.24, HBA 6, HBD 2, PSA 109.56, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RAURUSFBVQLAPW-DNIKMYEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JYDLEFHSJSZEPC-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: LHHCSNFAOIFYRV-DOVBMPENSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human Neutrophil elastase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 1.71, HBA 5, HBD 4, PSA 150.7, QED 0.36
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C
InChIKey: YAPCYKZPQAMZQI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.48, ALogP 4.35, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WYSHZXGBFZDQRH-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.03, ALogP 3.94, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry
Measurement: Kd = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.42, ALogP 1.16, HBA 4, HBD 2, PSA 90.35, QED 0.8
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: CIJITCGUOBZSCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: WFAGOELXJWLULR-QZNJRLLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 448.39, ALogP 5.51, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: LLBTYEJNVGFICG-CUCXNEOWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.65, ALogP 6.07, HBA 5, HBD 1, PSA 64.79, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)c(NS(=O)(=O)c2cccc3nsnc23)c1)N1CCCCC1
InChIKey: CCDTWPNSOQZORV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc12)N1CCCCC1
InChIKey: ZGDVLPCBXFJDGD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.88, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2nsnc2c1)N1CCCCC1
InChIKey: NXOJBHPTOAAHMH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.4, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: ZEXONYFHMYWCFA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.53, ALogP 3.13, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): Cc1cnc2ccccc2c1Nc1ccc(N2CCN(C)C(C)C2)cc1
InChIKey: TVLLCWBBMXDYLI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 346.48, ALogP 4.43, HBA 4, HBD 1, PSA 31.4, QED 0.76
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2c(C)ccc(C)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: KTKKHYOEEDBCLW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C(C)O
InChIKey: VIFJNFUXJIBEDW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 390.53, ALogP 4.48, HBA 5, HBD 2, PSA 51.63, QED 0.69
Compound (SMILES): Cc1c(CO)nc2ccccc2c1Nc1ccc(N2CCN(C)[C@H](C)C2)cc1
InChIKey: CWSVSBNTQJZFGE-MRXNPFEDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.5, ALogP 3.92, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2
InChIKey: AKVQJIISOMHZTO-NSKBAKJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 401.45, ALogP 4.14, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C(c1ccc(OC2CCCC2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: LMKAQELKEGHVHI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.62, ALogP 4.44, HBA 7, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: PJTLUTSPJDXMLE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.08, HBA 7, HBD 2, PSA 121.36, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2cnccc12)N1CCCCC1
InChIKey: FJGHNQFTCBCZGU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 474.38, ALogP 4.42, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: CYACBCZJTPRKRD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.52, ALogP 2.7, HBA 7, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1-c1ccccc1
InChIKey: YRMKSXYNMSJIBT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.55, ALogP 5.71, HBA 4, HBD 1, PSA 31.4, QED 0.47
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@H](C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-QGZVFWFLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2cccc(Cl)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: DZQRMYQZZBIVHO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.95, ALogP 5.39, HBA 4, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CC1(C)C
InChIKey: SASCGBIFSTWAKB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.5, ALogP 4, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3ccc(OCC(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: LMQQXPXUKQKPET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WDCZJNDASA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HPSSRTPUHUQSTC-STTLMXHVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.52, ALogP 5.04, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12)N1CCCCC1
InChIKey: MEKSABPXMOCHHP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 429.93, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C)c(C)nc2c1C
InChIKey: OFZVRVWUVPCFQQ-KRWDZBQOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccc(F)cc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: OGGREUDUNWRXNK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.5, ALogP 4.87, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CCN1C
InChIKey: FYGUXILZNQKUCD-MRXNPFEDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.48, ALogP 3.61, HBA 5, HBD 2, PSA 51.63, QED 0.74
Compound (SMILES): CCCCN1C2CCC1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: BBKLIXXXQRYDQK-ZOOXZOTBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.56, ALogP 5.66, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: SKACFKKWYUWVOW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 445.57, ALogP 3.18, HBA 7, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1Cc1ccccc1
InChIKey: CNOXIXMPZLKURQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.58, ALogP 5.63, HBA 4, HBD 1, PSA 31.4, QED 0.45
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O
InChIKey: SRAFHGOPGVYULO-WISUUJSJSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
InChIKey: WVLDNAVUCUAGDP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 3, PSA 83.9, QED 0.51
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncccc12)N1CCCCC1
InChIKey: KUMMDLYQUDTJKK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.38, ALogP 4.42, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: UASDGIIVOAOAHX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.58, ALogP 3.91, HBA 7, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: MKIZKMFJTXEUHC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 332.45, ALogP 4.04, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2c(C)cccc2c(Nc2ccc(N3CCCN(C)C3)cc2)c1C
InChIKey: KUMLVCNUFRRWHR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.51, ALogP 5, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccccc34)cc2)CCN1
InChIKey: MDMIXTNJRVJFQM-OAHLLOKOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 348.45, ALogP 3.27, HBA 5, HBD 3, PSA 60.42, QED 0.68
Compound (SMILES): CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PTLLEIWUBIYUFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): Nc1cccc2cnccc12
InChIKey: DTVYNUOOZIKEEX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cn1c(=O)ccc2ccccc21
InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 159.19, ALogP 1.54, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): O=C(c1ccc(Br)nc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1
InChIKey: SZZYMPZMDRABSX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.36, ALogP 3.21, HBA 6, HBD 1, PSA 105.15, QED 0.58
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@H](C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-QGZVFWFLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1Nc1ccc(NCCN(CC)CC)cc1
InChIKey: VWHNYSUZLOHFTG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.58, ALogP 5.91, HBA 4, HBD 2, PSA 40.19, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4cc(Cl)ccc34)cc2)CC1(C)C
InChIKey: LCLUBKMUZSVUCV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 410.95, ALogP 4.65, HBA 5, HBD 2, PSA 51.63, QED 0.65
Compound (SMILES): O=C(c1ccc(CS)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: WMPJNMKPWHRKLQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.6, ALogP 3.55, HBA 7, HBD 2, PSA 92.26, QED 0.58
Compound (SMILES): Cc1cncc(C)c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: BDODJZYHQXXMMX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.42, ALogP 3.19, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ccccc12)N1CCCCC1
InChIKey: QCOBZGUHJVJRTI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 473.39, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: MXWQMHKOKZDLSJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.56, ALogP 3.68, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCc1c(C)nc2c(c1Nc1ccc(N3CCN(C)C(C)C3)cc1)CCCC2
InChIKey: AWRXNUNJSQSZSP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.56, ALogP 4.72, HBA 4, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-KRWDZBQOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(NCCN3CCCC3)cc2)c1C
InChIKey: QBONYGHVEVRMDD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.51, ALogP 5.1, HBA 4, HBD 2, PSA 40.19, QED 0.64
Compound (SMILES): CC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIKey: RLNXYUWOYNTOTQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.47, ALogP 3.75, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ULGQLBCXKKYQAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](CO)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DHPAYGMVHAIWBY-KOQKOIQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.44, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: IVAUMHLRGMMDAK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 495.42, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): O=C(c1cccc(Cl)c1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QZXZSXAVMYOXQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1-c1ccccc1
InChIKey: IJXRJXMYHWPNMW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.58, ALogP 6.09, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): Cc1nc2c(C)cccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: ONMSNZLMBSAGLW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1Nc1ccc(N2CCCN(C)CC2)cc1
InChIKey: HWDFFRKTRBIVTK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.56, ALogP 5.3, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CC1(C)C
InChIKey: KJGIXOOWJYEMMO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.49, ALogP 4.14, HBA 5, HBD 2, PSA 51.63, QED 0.7
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DJAAPGPGXVPSMP-JRRMTSHWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 369.45, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: CODNVKZNSSLHQO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c2nsnc12
InChIKey: GDPMJIAZTSZSGW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 495.42, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: KFDULAIMGLLMSJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.58, ALogP 4.24, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ISHZMODEJXNZNN-CUCXNEOWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 564.63, ALogP 6.4, HBA 6, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): Cc1cccc(C(=O)N2CCCCC2)c1NS(=O)(=O)c1cccc2nsnc12
InChIKey: MSBGELKPZVCGMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.43, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: FEYADASVMBHYMC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.6, ALogP 4.79, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN4CCCCC4C3)cc2)c1C
InChIKey: MZAWJNSMQVUPQW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.54, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2cccc(C)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: JLEBPSNYUGYMNN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1CO
InChIKey: BSEZBDDBKUJHQP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 376.5, ALogP 3.92, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIKey: RLNXYUWOYNTOTQ-OAHLLOKOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.47, ALogP 3.75, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3ccc(OC(C)(C)C(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: HQIHXWNBZYLGKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): COC(=O)/C=C/[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DGPKJAKNLKTHID-BUSSNFNCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.49, ALogP 4.65, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: UAZJILXGKNHGJZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.4, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(Br)c2nsnc12)N1CCCCC1
InChIKey: RKVUIHUYUOYTSN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.29, ALogP 4.64, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): O=C(c1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: YSWGODBZKDSYKP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1cnc2ccccc2c1Nc1ccc(N2CCN(C)C(C)(C)C2)cc1
InChIKey: RXEIREHXCVZQFP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 360.51, ALogP 4.82, HBA 4, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1
InChIKey: ISQPPFGYKGDIHL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)(C)C3)cc2)c1CO
InChIKey: AANVRTGJCGRJSR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.53, ALogP 4.31, HBA 5, HBD 2, PSA 51.63, QED 0.7
Compound (SMILES): CCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DVJYRKXWTZVZBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: XTEKMJCKVNQZRJ-NSKBAKJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COC(=O)CC[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: LUZGFXBPMLBLNA-KRLBEQFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.51, ALogP 4.88, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(F)ccc2nsnc12)N1CCCCC1
InChIKey: HTUSUJVMZCUBOJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.39, ALogP 4.02, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccco2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: KEDKPFOGHQSRQR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 1, PSA 105.4, QED 0.47
Compound (SMILES): O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1O
InChIKey: BIRIVPOTERXIOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.17, ALogP 2.66, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CN(c1cc(Br)ccc1C(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIKey: ABORPLNSMYUKIT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 3.91, HBA 6, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): O=C(C1=C(NS(=O)(=O)c2cccc3nsnc23)CC(NCc2ccccc2)C=C1)N1CCCCC1
InChIKey: NJEUZYXMJCAEAE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 509.66, ALogP 3.35, HBA 7, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: RCHJHESADYQDSV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.56, ALogP 4.27, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): C#CCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: IORJVPBKDUGFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.25, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-WKKMNAASSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-XYFZXANASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-XNBWIAOKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-KQWJERSKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-BMXMUORJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: XJTAOQFSXAHVBL-DXHZJSNDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 610.6, ALogP -1.32, HBA 14, HBD 3, PSA 237.2, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OZAWJTGBWLTNPL-YIYPIFLZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.4, ALogP -2.11, HBA 11, HBD 4, PSA 187.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ROBXYFBYHQCBMD-AUPCZCKCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 605.58, ALogP -5.35, HBA 16, HBD 9, PSA 289.27, QED 0.13
Compound (SMILES): N[C@H]1CC(CN2CCc3ccccc3C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: ZKRLCABBQXGXIP-WKOQGQMTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.43, ALogP 4.29, HBA 2, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): c1ccc(CCc2ccccc2OCc2ccccn2)cc1
InChIKey: XVQTWFFAIBVICX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.45, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: JJXOTJJVZIXVAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 129.56, QED 0.62