lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: JHFKLSFCMAHSDK-LLOIJXFCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: QHQJBDOHEUWLBB-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 2.66, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: CKFQOWSPJPMWEK-IINHSQADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.44, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.48, ALogP 3.29, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CN(Cc1ccc2c(c1)OCO2)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: SSQDVMAIIMMISV-SEDVZXITSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CN(CC1CCCCC1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: BMHWWKPJPARTBN-RAOGCBAWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 271.45, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Cn1cc([C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: FLRQGGGCAHOBGR-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 579.66, ALogP 0.69, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: YBIHNTATYHHUOB-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 579.66, ALogP 0.51, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cc(CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: OFKQNSPPTICVGO-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 579.66, ALogP 0.69, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cc(Br)cc1Cl
InChIKey: WLGMWLLQCXPEEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.05, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: WUJJTRQJWCRHDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.41, ALogP 4.98, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21
InChIKey: ZQQZYLUGLLIIFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.42, ALogP 4.85, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: RVXMCEYDYNUQQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1/cyclin B after 30 mins by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.43, ALogP 4.99, HBA 5, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1.Cl
InChIKey: YBJIEYPPSOBSKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.44, ALogP 3.43, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c1.Cl
InChIKey: NOUHDDIDRVMJBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 341.44, ALogP 3.43, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccccc3F)sc2n1.Cl
InChIKey: KLJQAIZAWFXUQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cccc(F)c3)sc2n1.Cl
InChIKey: VYJFNIDVRXLVNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(F)cc3)sc2n1.Cl
InChIKey: NTOYAAGZSSEFKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cccc(F)c3F)sc2n1.Cl
InChIKey: ORVIPRCROLOTKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.39, ALogP 3.7, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)ccc3F)sc2n1.Cl
InChIKey: IUTWGENIZVKIGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.39, ALogP 3.7, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)c(F)cc3F)sc2n1.Cl
InChIKey: GPJHQBLETSSRJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.38, ALogP 3.84, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)cc(F)c3F)sc2n1.Cl
InChIKey: LAWHRSRSCBSVPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.38, ALogP 3.84, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c(F)c1.Cl
InChIKey: QGKGWOPLCAIMOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 3.57, HBA 5, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c(F)c1F.Cl
InChIKey: UCELXKATRNPADM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.42, ALogP 3.71, HBA 5, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VRTJHLLEIUDQMQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.5, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
InChIKey: HZYNIQLSEROJQQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.58, ALogP 3.9, HBA 6, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1
InChIKey: WULGBJRECIPVCK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.57, ALogP 3.3, HBA 7, HBD 0, PSA 80.04, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]nc4-c4ccccc4)C3=O)CC2)n1
InChIKey: ARTAPIITUFBDOM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.54, ALogP 3.29, HBA 6, HBD 1, PSA 90.9, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]cc4-c4ccccc4)C3=O)CC2)n1
InChIKey: OJNXCHMGWDYBOV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 430.56, ALogP 3.89, HBA 5, HBD 1, PSA 78.01, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: DKTDTHNAAZHBNI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.52, ALogP 3.38, HBA 5, HBD 1, PSA 78.01, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ncccc45)C3=O)CC2)n1
InChIKey: PLQNUKMXMFKNRX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.52, ALogP 3.38, HBA 5, HBD 1, PSA 78.01, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIKey: GKTSTVGKOKZFKP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 433.56, ALogP 3.99, HBA 5, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
InChIKey: PVPZCYTVIMWDJE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 417.56, ALogP 3.99, HBA 5, HBD 0, PSA 54.26, QED 0.65
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P58307
Assay: Antagonist activity at mouse OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: LPXWVADJMUAREE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.53, ALogP 3.98, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PJNFKBWIINHXIA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.5, ALogP 3.68, HBA 4, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2
InChIKey: WNAFZMXHGYEVGT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.37, HBA 4, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnccn1)CC2
InChIKey: CCGWDYLPWSYNLM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.37, HBA 4, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
InChIKey: SIBWUCGEVHSYAT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.53, ALogP 4.13, HBA 4, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: SOBBQNAAVLCKDX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 4.19, HBA 3, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: MQMGZFRIEZRHHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 4.51, HBA 3, HBD 1, PSA 51.1, QED 0.42
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: NBDZJHFQOKDBRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-mediated reduction of intracellular [3H]-cAMP accumulation incubated for 15 mins prior to NECA induction measured after 30 mins by liquid scintillation spectrometric analysis in presence of forskolin
Measurement: IC50 = 404.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
InChIKey: DOBBIMQEYLMEOG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 4.35, HBA 4, HBD 0, PSA 52.21, QED 0.4
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
InChIKey: QOBRGTDQFMFYEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 4.82, HBA 4, HBD 0, PSA 39.07, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: PBTYMRHLMVJQBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 4.62, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: CIYSSTIZRQDQNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.94, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL-protease by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: JMBJZTHVHMZAKN-NYVOZVTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal GST-tagged full-length recombinant SARS-CoV-2 3CLpro extracted from Escherichia coli BL21(DE3) assessed as inhibition constant by ITC analysis
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 545.67, ALogP 3.82, HBA 6, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RLIIGJWNLLPVGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.66, ALogP 6.68, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KMSJMALTKMNVCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.66, ALogP 4.77, HBA 6, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SGTORJCNPYSWIC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.69, ALogP 5.16, HBA 6, HBD 2, PSA 96.69, QED 0.25
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)CC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GEUPXOVRFJSXDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.56, ALogP 6.06, HBA 4, HBD 2, PSA 84.22, QED 0.34
Compound (SMILES): CCCC(=O)Nc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: DGXVMSJCVAIYLV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.59, ALogP 6.45, HBA 4, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GJJWDDROTHWGIF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 503.6, ALogP 6.96, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YDMPQPKAXQRBIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 517.63, ALogP 7.27, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UPPRCSHSYLSOJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.63, ALogP 6.89, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PWVCJTQDCHXRDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(NC(=O)OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SFHCKPZDSBPRTO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.53, ALogP 5.89, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): CCCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: ILYZQINMZKUAIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.61, ALogP 6.24, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RDMYIZJSQUDLBW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.62, ALogP 6.34, HBA 4, HBD 1, PSA 75.43, QED 0.32
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BZHLUYSOYJBCMN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (unknown origin) after 180 mins by gamma counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.63, ALogP 7.27, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)c1
InChIKey: VEFVDNGKAXKYKZ-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 553.7, ALogP 6.95, HBA 4, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: BYSYEMPZKZYBNW-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 558.77, ALogP 5.36, HBA 5, HBD 0, PSA 72.88, QED 0.49
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: DVECZYIFQCYTKG-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.23, ALogP 6.62, HBA 4, HBD 0, PSA 59.99, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: RORLXLUBFWDMQI-HKBQPEDESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.68, ALogP 5.8, HBA 5, HBD 1, PSA 82.55, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: GLZGIZYROAGFSY-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.22, ALogP 6.38, HBA 4, HBD 1, PSA 68.78, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIKey: QQPGVUMKWQYOEK-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 574.17, ALogP 6, HBA 4, HBD 1, PSA 68.78, QED 0.32
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccn3)C[C@H]2c2ccccc2)CC1
InChIKey: VLCNIWNAFVRZRX-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1ccncc1CN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: GLPOBUHYQIRJAI-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 589.18, ALogP 5.71, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1
InChIKey: BLLNKFHFWKLHQV-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccncc3)C[C@H]2c2ccccc2)CC1
InChIKey: NKOHPZAPXOVEEK-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.16, ALogP 5.4, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC(C(=O)O)CC3)C[C@H]2c2ccccc2)CC1
InChIKey: NYXVTYVDAASDRR-UTRCTOQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 610.2, ALogP 5.45, HBA 5, HBD 2, PSA 106.08, QED 0.37
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C[C@H]2c2ccccc2)CC1
InChIKey: KDKOAYRCXAQUFY-IZCXSWDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 618.18, ALogP 5.7, HBA 5, HBD 2, PSA 106.08, QED 0.28
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PGDRVVKGQXFTBB-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.7, ALogP 7.13, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cncnc3)cc2)CC1
InChIKey: BJTKGWRIIPEVPM-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ncccn3)cc2)CC1
InChIKey: UHPJQEHYGGTQIM-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.67, ALogP 5.92, HBA 4, HBD 0, PSA 52.57, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3cccnc3)cc2)CC1
InChIKey: KXRQCZCYTQITLM-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VAMOQBKPFQCFPI-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.68, ALogP 6.52, HBA 3, HBD 0, PSA 39.68, QED 0.39
Compound (SMILES): Cn1nnc(-c2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)n1
InChIKey: JUZAELHUYZBTDG-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.66, ALogP 4.65, HBA 6, HBD 0, PSA 70.39, QED 0.49
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(N3CCOCC3)cc2)CC1
InChIKey: ZAEDOYHNFHFZDK-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.7, ALogP 5.3, HBA 4, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1
InChIKey: UAPJTSHNILVGQX-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.62, ALogP 5.34, HBA 3, HBD 1, PSA 55.47, QED 0.56
Compound (SMILES): Cc1ccccc1N1CCC(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: LNIHUJWMYNLPMN-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.76, ALogP 6.49, HBA 3, HBD 0, PSA 30.03, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)cc1
InChIKey: RZSIDAVYRACEDW-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.65, ALogP 4.82, HBA 3, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HHCBWVIBTCVDEC-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 509.69, ALogP 7.25, HBA 3, HBD 0, PSA 36.02, QED 0.34