lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccncc4)cc3)NC(=O)NC1=O)C2
InChIKey: LBNRJKNNQUPQBH-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.45, ALogP 2.57, HBA 6, HBD 2, PSA 109.86, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc5cnccc5c4)cc3)NC(=O)NC1=O)C2
InChIKey: OYHZLHWZRAXZTL-NDEPHWFRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.51, ALogP 3.73, HBA 6, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(N4CCOCC4)cc3)NC(=O)NC1=O)C2
InChIKey: BTJKVNPETLTKDC-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.47, ALogP 1.22, HBA 6, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(N3CCCC3=O)cc2)N1
InChIKey: ZYKDRBDNKSNCHT-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.42, ALogP 1.64, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3c(c2)CCO3)N2CCCN(C3CCC3)CC2)cc1
InChIKey: NGQFJHWTJYXDMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.58, ALogP 3.31, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3[nH]ccc3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: RASKZKNLDKDROK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.58, ALogP 3.85, HBA 6, HBD 1, PSA 65.87, QED 0.49
Compound (SMILES): Cn1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21
InChIKey: BDEYAIBDEBYGLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 455.61, ALogP 3.86, HBA 7, HBD 0, PSA 55.01, QED 0.44
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3cc[nH]c3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: LJJCOZVFFNQCNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.58, ALogP 3.85, HBA 6, HBD 1, PSA 65.87, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)[se]c2Cc2ccccc2)cc1
InChIKey: RRURBCOUCMZIDG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.47
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)[se]1)c1cc(O)c(O)c(O)c1
InChIKey: LBRYUIMBAXSNMY-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 481.37
Compound (SMILES): CCCCCC(=O)Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)[se]1
InChIKey: PYTGUSYCMBIYKN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)[se]1)c1ccc(O)c(O)c1
InChIKey: AUODITOUKCWSJR-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.34
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: BMIVDFLLDZWXLU-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 298.75, ALogP 2.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: SUBASLSFIGJQRI-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.77, ALogP 2.5, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: WKNSNVAXUIHRLD-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.8, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: RHQHVNCBLRJDET-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 360.82, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1C1CCC1
InChIKey: FNVZHBIISXOKGX-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.78, ALogP 2.64, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCC1CCCCC1
InChIKey: DPMVVAZYYACZRD-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 1.69, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)c(F)c3)c2)n1
InChIKey: ZDKTXUSNJNOZIM-SZNDQCEHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.88, ALogP 4.46, HBA 5, HBD 2, PSA 69.4, QED 0.62
Compound (SMILES): Cc1cc(Oc2cccc(O[C@H]3CNC[C@H]3Cc3cccc(N)n3)c2)ccc1F
InChIKey: UMNBPZTVSUHLQZ-ZHRRBRCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 393.46, ALogP 4.11, HBA 5, HBD 2, PSA 69.4, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(F)c3)cc2)c1
InChIKey: YFLMTTKOWRHZTR-OFNKIYASSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.49, ALogP 4.13, HBA 4, HBD 2, PSA 60.17, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(Cl)c3)cc2)c1
InChIKey: YSZZSUWUGMYMNW-OFNKIYASSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.95, ALogP 4.64, HBA 4, HBD 2, PSA 60.17, QED 0.62
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccc2ccccc2c1
InChIKey: PVWURXPABQXFKR-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.49, ALogP 3.65, HBA 6, HBD 2, PSA 119, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1ccc2ccccc2c1
InChIKey: NJVHZXTYTSXIDW-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.46, ALogP 3.26, HBA 6, HBD 2, PSA 119, QED 0.46
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: GTKYDJPXCCXECN-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.46, ALogP 3.26, HBA 6, HBD 2, PSA 119, QED 0.46
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)COc1cccc2ccccc12
InChIKey: IUPLKIGJGSNGBY-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 465.46, ALogP 3.1, HBA 7, HBD 2, PSA 128.23, QED 0.41
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCN(C4CCCC4)CC3)cc2c1=O
InChIKey: KMUBRTGRYURJDJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.07, ALogP 4.73, HBA 6, HBD 1, PSA 67.98, QED 0.5
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCC3CCN(C)CC3)cc2c1=O
InChIKey: OSMBPHQSJXCCPD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471, ALogP 3.67, HBA 6, HBD 1, PSA 67.98, QED 0.57
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCC3CCN(C)CC3)cc2c1=O
InChIKey: KICFRHMVTUUFGP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.03, ALogP 4.06, HBA 6, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCC3CCCCN3C)cc2c1=O
InChIKey: SLWSCROOPGAFDQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Cc1nc2n(c1C)Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: SOXIOTAVNTWQJT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.52, ALogP 3.09, HBA 5, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): Cc1cn2c(n1)C(N1CCN(CC(C)(C)C(=O)O)CC1)=Cc1ccccc1C2
InChIKey: JAWGTZDKZCZPKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 2.78, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(Cl)nc32)CC1)C(=O)O
InChIKey: BBQVIKFUQPNVLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: GIVPKVSPHSKBPI-VWLOTQADSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 571.51, ALogP 6.32, HBA 6, HBD 2, PSA 74.56, QED 0.23
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: FKLOLGMQAIJEFA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.39, ALogP 5.64, HBA 6, HBD 2, PSA 84.21, QED 0.3
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: ZCVVRAPRUUTLOX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.39, ALogP 5.64, HBA 6, HBD 2, PSA 84.21, QED 0.3
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: JVDPCUZQMJLWEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.39, ALogP 5.64, HBA 6, HBD 2, PSA 84.21, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: KXJSNGUMWGPTMJ-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.48, ALogP 3.22, HBA 8, HBD 3, PSA 116.13, QED 0.39
Compound (SMILES): O=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: XXGADWBTSMHVDF-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.46, ALogP 3.58, HBA 7, HBD 2, PSA 104.1, QED 0.47
Compound (SMILES): O=C(c1ccc(F)nc1)N1CCC[C@@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: XXGADWBTSMHVDF-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.46, ALogP 3.58, HBA 7, HBD 2, PSA 104.1, QED 0.47
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ZHXRHBJNZARCMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.61, ALogP 2.92, HBA 7, HBD 0, PSA 72.6, QED 0.52
Compound (SMILES): CCOCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: FYAWQQTZMXAAFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 491.64, ALogP 3.31, HBA 7, HBD 0, PSA 72.6, QED 0.45
Compound (SMILES): CC(C)OCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: CORLLIXOPXNVDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C(=O)N4CCCC4)cc3)NC(=O)NC1=O)C2
InChIKey: RSQXOJGRSJDUMV-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.48, ALogP 1.62, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccc(F)cc3C2=O)(c2ccccc2Oc2ccccc2)N1
InChIKey: BZUYBPJHIORQOF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.42, ALogP 3.31, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccc(F)cc3C2=O)(c2cccc(Oc3ccccc3)c2)N1
InChIKey: ZQEAQUSWNZXSRY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.42, ALogP 3.31, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(Cl)cc4)cc3)NC(=O)NC1=O)C2
InChIKey: VVDYUPNLOYAPRT-VWLOTQADSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.91, ALogP 3.71, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21
InChIKey: UNOBLPOTLFGCTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.59, ALogP 2.65, HBA 9, HBD 0, PSA 80.79, QED 0.44
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3ncccc3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: UTIJHHOMFKBSQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.59, ALogP 3.92, HBA 7, HBD 0, PSA 62.97, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)[se]1)c1cc(O)c(O)c(O)c1
InChIKey: PVBZDPDTLAKODV-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.34
Compound (SMILES): CCCCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
InChIKey: KDQPRJUCUFIAFO-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.35
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1
InChIKey: RYFQQALHKZORRQ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 1.31, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: DGRVDZCXFMKFFZ-URZJAHPPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.43, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1Cl
InChIKey: RTNNCDLCPBBRFR-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: VXSQSQGMGPEVGO-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1
InChIKey: MFTLTKLDRPHCAB-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.75, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: BZBRGBJCVXIHTK-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.31, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIKey: CGLLVVYVQPRHLQ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.31, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIKey: TUMFAAOTAQZRGI-OFNKIYASSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.5, ALogP 5.01, HBA 4, HBD 2, PSA 60.17, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(C)c3)cc2)c1
InChIKey: LMRTYEOIBCBKCG-QPPBQGQZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.52, ALogP 4.43, HBA 4, HBD 2, PSA 60.17, QED 0.64
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(Cl)c3)cc2)c1
InChIKey: OGQBSGICCCNZFV-XXBNENTESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.94, ALogP 4.78, HBA 4, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O.[Cl-]
InChIKey: XVQMLTWUNGHGSN-QLENHXGTSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.47, ALogP 4.74, HBA 3, HBD 0, PSA 39.41, QED 0.45
Compound (SMILES): Cc1c(Cl)nc(NC(=O)OC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: VZGOFPDZMMTZLV-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 720.13, ALogP 5.92, HBA 9, HBD 3, PSA 165.56, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)C(c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)NS(=O)(=O)C1CC1
InChIKey: GDRIGOKZLLTQEC-MGUTVIEOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of HCV NS3 protease A156T mutant by FRET assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 606.1, ALogP 2.81, HBA 9, HBD 3, PSA 165.56, QED 0.37
Compound (SMILES): CC(C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1cccc2ccccc12
InChIKey: GBUOELUQEAHDHL-UGNFMNBCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.83, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): Cc1ccc2ccccc2c1CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIKey: NQJWHWKBHRZOIX-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.49, ALogP 3.57, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): Cc1ccc(CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2)c2ccccc12
InChIKey: GVISUYOCGPGXGU-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.49, ALogP 3.57, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): Cc1cccc2c(CC(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)cccc12
InChIKey: DPBKOHUVTXHPEC-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.49, ALogP 3.57, HBA 6, HBD 2, PSA 119, QED 0.44
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCC3CCCN(C)C3)cc2c1=O
InChIKey: MVFHCGZNTFNKJF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471, ALogP 3.67, HBA 6, HBD 1, PSA 67.98, QED 0.57
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCN(C)CC3)cc2c1=O
InChIKey: AZICAVITRTWLBZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.96, ALogP 2.7, HBA 6, HBD 1, PSA 61.99, QED 0.66
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCCN(C)CC3)cc2c1=O
InChIKey: VAPHXTXJSXNLMP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 455.99, ALogP 3.09, HBA 6, HBD 1, PSA 61.99, QED 0.64
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCC(N(C)C)CC3)cc2c1=O
InChIKey: BMXNKFLJEJXKQP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.02, ALogP 3.48, HBA 6, HBD 1, PSA 61.99, QED 0.6
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3c(Cl)cnc32)CC1)C(=O)O
InChIKey: TVBIHDSWRDFHAA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.91, ALogP 3.12, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3cc(F)nc32)CC1)C(=O)O
InChIKey: VMTWXOTZXVFSPH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.46, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): COc1cnc2n1Cc1ccccc1C=C2N1CCN(CC(C)(C)C(=O)O)CC1
InChIKey: XNVKJWRHFRDBHD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.49, ALogP 2.48, HBA 6, HBD 1, PSA 70.83, QED 0.84
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(OC)c2)CC1
InChIKey: ZBGSMTBXIWTIOV-GVYVVWIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 620.75, ALogP 4.73, HBA 8, HBD 1, PSA 125.69, QED 0.22
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1
InChIKey: YHAXTDKIZOEFNO-CMVGPNDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.71, ALogP 4.86, HBA 7, HBD 1, PSA 116.46, QED 0.23
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1
InChIKey: RGZRUHNOAFJLNC-CMVGPNDKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.71, ALogP 4.86, HBA 7, HBD 1, PSA 116.46, QED 0.23
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1
InChIKey: HPFFSZAQYZXAAC-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.73, ALogP 5.54, HBA 4, HBD 2, PSA 76.12, QED 0.28
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1
InChIKey: MMNCBABVQVGQEF-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 630.73, ALogP 5.54, HBA 4, HBD 2, PSA 76.12, QED 0.28
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1
InChIKey: VWFZQEZALJUOAZ-GVYVVWIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 11.17 nM (pChEMBL 7.949999809265137)
Descriptors: MW 640.82, ALogP 3.29, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1
InChIKey: RZMGRJBVDVCQMQ-GVYVVWIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 640.82, ALogP 3.29, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: WGGALJABDXBZJI-LLASVLJYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 656.77, ALogP 6.07, HBA 4, HBD 2, PSA 76.12, QED 0.25
Compound (SMILES): C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: LFDYSTASJDWYLF-RHSPRFOHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 695.9, ALogP 4.31, HBA 6, HBD 2, PSA 113.5, QED 0.34
Compound (SMILES): C=CCN(C(=O)NCc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: JGKFTLRIOJCQTP-SDUKJWIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 606.76, ALogP 5.19, HBA 4, HBD 2, PSA 76.12, QED 0.39
Compound (SMILES): C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: COYZVTCMRMFIAD-QNTQIPSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 681.88, ALogP 3.96, HBA 6, HBD 3, PSA 122.29, QED 0.31
Compound (SMILES): C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: WGGALJABDXBZJI-NBBABEDMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 656.77, ALogP 6.07, HBA 4, HBD 2, PSA 76.12, QED 0.25
Compound (SMILES): C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)[C@@H]1C[C@H]2CC[C@@H](C1)N2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1
InChIKey: COYZVTCMRMFIAD-AXYILJFYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 681.88, ALogP 3.96, HBA 6, HBD 3, PSA 122.29, QED 0.31
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: WATOUWJKAZEUGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.43, ALogP 4.95, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): NC1CN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn34)cc2)C1
InChIKey: WOZGEJKWLUIPHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.36, ALogP 4.1, HBA 6, HBD 2, PSA 88.55, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1)N1CCC(N2CCCC2)CC1
InChIKey: VPRSRLNXKQKDLR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 549.51, ALogP 6.02, HBA 6, HBD 1, PSA 65.77, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cnc4ccc(NCc5ccc(Cl)c(Cl)c5)nn34)cc2)CC1
InChIKey: OEAREXRHSGMLLB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.41, ALogP 4.7, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): O=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1
InChIKey: NDHRVVQUROWSOW-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.45, ALogP 3.11, HBA 8, HBD 2, PSA 121.17, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIKey: GXSZHKDAZDOAIT-HZPDHXFCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)nc1)C1=C(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)CCC1
InChIKey: QNHVQEHQTFEODG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.47, ALogP 4.18, HBA 7, HBD 3, PSA 112.89, QED 0.38
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCOc3ccccc3)c3ccccc32)CC1
InChIKey: QEXOFWNDNHZFRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.68, ALogP 4.35, HBA 7, HBD 0, PSA 72.6, QED 0.33
Compound (SMILES): CCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: ICHWSWUZDRHGDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.66, ALogP 3.7, HBA 7, HBD 0, PSA 72.6, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: JEHMSKUGFGBZMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.65, ALogP 2.84, HBA 7, HBD 0, PSA 66.61, QED 0.51
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(F)cc3F)cc2)N1
InChIKey: JPEBUILRDDQKEC-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.4, ALogP 3.46, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N1
InChIKey: QZJSMMIDRSHMNT-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.42, ALogP 4.2, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-c2ccc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)cc1
InChIKey: JRHJGDPOZXWYCA-MHZLTWQESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.5, ALogP 2.84, HBA 6, HBD 2, PSA 114.04, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(C(N)=O)cc4)cc3)NC(=O)NC1=O)C2
InChIKey: AXGTZSDDXHRQLL-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.49, ALogP 2.15, HBA 5, HBD 3, PSA 130.83, QED 0.48
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCCC2)cc1
InChIKey: GCQNSCMXSPQKFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 3.44, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCOCC2)cc1
InChIKey: BWYFHSOMGYSIKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.4, ALogP 2.28, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): CN(C)CCN(C)C(c1ccc(F)cc1)c1nnnn1Cc1ccccc1
InChIKey: UVFQDPSJPUYWGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 2742 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.46, ALogP 2.44, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1
InChIKey: WZFPOJSSIOEAMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.51, ALogP 3.12, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: ILQWFWXLDPQQGC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.54, ALogP 3.51, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): CCCCc1[se]c(NC(C)=O)nc1-c1ccc(O)cc1
InChIKey: KYDPNYLKDBUUBR-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 337.28
Compound (SMILES): CCCCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
InChIKey: HGVANYKYZCDEEX-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.8
Compound (SMILES): CCCCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
InChIKey: IEERQOMFSWMQBG-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.43
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1OC
InChIKey: HWAGUZUEVVOOIP-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 1.32, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1Cl
InChIKey: LOHMBEQRBFSYKI-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 315.2, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: YDHAWQZOQPWFKV-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.2, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: SPCMXXKHIAIYGH-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.75, ALogP 2.99, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN1CCC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: TWQTVFLLMHXYHC-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.76, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: ZRZPERAMNKYGAE-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.75, ALogP 2.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CN(Cc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCC(=O)N1C
InChIKey: BDOAGVWBAMRMNL-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 315.2, ALogP 2.57, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O.[Cl-]
InChIKey: KFBPDYHWTOTSSA-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.44, ALogP 4.35, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIKey: IVKXTFDVPOBFLE-HNALGXGESA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.44, ALogP 4.43, HBA 3, HBD 0, PSA 39.41, QED 0.47
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O.[Cl-]
InChIKey: SLEFMVPOERDLQE-BJMORVNCSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.43, ALogP 4.57, HBA 3, HBD 0, PSA 39.41, QED 0.46