lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(c3cccnc3)CC2)cc1
InChIKey: GHFQXANVSSWKIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 253.35, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: WQYFFQZUIWFUCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 299.41, ALogP 4.56, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CCCc1cc(NC(C)=O)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: LFJUSHODTNRHLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.48, ALogP 5.32, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCc1cc(N)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: QNBJKNADRFPYRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc(O)c(O)c1
InChIKey: CWRUTGQUQZFVCX-RQZCQDPDSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.3, ALogP 1.66, HBA 5, HBD 4, PSA 93.95, QED 0.38
Compound (SMILES): O=C(CNc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: IWRWXNSJGXPMSW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.33, ALogP 1.87, HBA 4, HBD 4, PSA 81.59, QED 0.61
Compound (SMILES): O=C(CNc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: ZSRFKOPNJLWSKJ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.3, ALogP 1.83, HBA 4, HBD 4, PSA 81.59, QED 0.63
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(O)c(O)c1
InChIKey: UBOWDSDFSRLNQR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.28, ALogP 2.15, HBA 4, HBD 4, PSA 81.59, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: QZYUDDZHXIYCSS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 271.32, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: XJHQGVZVXHUBPQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 273.29, ALogP 1.79, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: WHTFHXCYBIAGLC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 257.29, ALogP 1.96, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccccc1
InChIKey: LSJYCBNGIFOQTK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 243.26, ALogP 2.03, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(O)c(O)c1)c1ccccc1
InChIKey: NCHSLAZPCUYEFR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 271.32, ALogP 2.52, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1ccc(O)c(O)c1
InChIKey: JVUDPZURAAIGIL-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.73, ALogP 2.61, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1Cl)NCc1ccc(O)c(O)c1
InChIKey: CKNPWMJHCYVQPI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.73, ALogP 2.61, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: BKPCQXGBKRAJDW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1(c2ccccc2)CCCCC1
InChIKey: VASRLGGROGPLPH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.41, ALogP 3.62, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1CCCC1
InChIKey: DOASLAQSIJAEFF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 235.28, ALogP 1.9, HBA 3, HBD 3, PSA 69.56, QED 0.7
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccc(O)c(O)c1
InChIKey: PVXXUKXVRUIPCA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.34, ALogP 2.68, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
InChIKey: AURWPQNSZSXFNS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 269.26, ALogP 1.67, HBA 5, HBD 3, PSA 87.12, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
InChIKey: PBUOGWRHBIQCHZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.25, ALogP 0.53, HBA 5, HBD 2, PSA 78.33, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12
InChIKey: PNYRIQYCYVJQLL-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1
InChIKey: AINBDMJFHOKBDF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: RWNWCNOAQDDIML-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): Cn1c(=O)n(O)c(=O)c2ccccc21
InChIKey: QCGCUWDHBCFTMF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 192.17, ALogP -0.06, HBA 5, HBD 1, PSA 64.23, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c(=O)n1O
InChIKey: LHUAXJKEEHEXBJ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 204.19, ALogP 0.44, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccccc1)N(C)C
InChIKey: RBURVZGCEZMEJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.08, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN(C)C(=O)OCCC(COCc1ccccc1)N(C)C
InChIKey: LQCPFWLAQSKAJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CNC(=O)OCCC(CCc1ccccc1)N(C)C
InChIKey: GZKKEWGBUYVYBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CNC(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: BUPRKMYOOYIBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(c3cccnc3)CC2)cc1
InChIKey: GHFQXANVSSWKIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 253.35, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C=CCc1ccc(OC)c(-c2cc(N)c(O)c(CC=C)c2)c1
InChIKey: UYYJIRFNGXDWLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 295.38, ALogP 4.11, HBA 3, HBD 2, PSA 55.48, QED 0.48
Compound (SMILES): C=CCc1ccc(OCC)c(-c2cc(N)c(O)c(CC=C)c2)c1
InChIKey: XLTUOJOTYDWBGU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 309.41, ALogP 4.5, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: WQYFFQZUIWFUCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.41, ALogP 4.56, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(CCC)c(O)c(NC(C)=O)c2)c1
InChIKey: RWCVGNCJJUTUBU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 341.45, ALogP 4.93, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): CCCc1cc(NC(C)=O)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: LFJUSHODTNRHLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.48, ALogP 5.32, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCc1ccc(OCC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: DUZPUNBLJVYZTA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCc1cc(N)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: QNBJKNADRFPYRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Allosteric modulation of GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCc1ccc(OC)c(-c2cc(N)c(O)c(CCC)c2)c1
InChIKey: WQYFFQZUIWFUCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 299.41, ALogP 4.56, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): CCCc1cc(NC(C)=O)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: LFJUSHODTNRHLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.48, ALogP 5.32, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCCc1cc(N)c(O)c(-c2ccc(OCC)c(CCC)c2)c1
InChIKey: QNBJKNADRFPYRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.44, ALogP 4.95, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChIKey: SHCBCKBYTHZQGZ-QOOQWYQWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.41
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: DSKXYHYADVMGDR-ACHIHNKUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.73, ALogP 5.23, HBA 6, HBD 4, PSA 112.65, QED 0.17
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)C2=O
InChIKey: JGYALLUJXUYSBB-BYDTUBKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 844.01, ALogP 0.3, HBA 9, HBD 8, PSA 253.79, QED 0.12
Compound (SMILES): CCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIKey: XZMYIQWEYMSKLQ-SFZJUSIKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 667.89, ALogP 6.32, HBA 5, HBD 4, PSA 116.76, QED 0.09
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@](C)(c3cccc4ccccc34)NC(=O)CNC1=O)C2=O
InChIKey: ZHHNYUHLHUHISY-ONOUUESASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 726.9, ALogP 2.52, HBA 7, HBD 5, PSA 165.81, QED 0.24
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: KUZNOCOOUHNLLD-HPMAGDRPSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 851.02, ALogP -3.79, HBA 13, HBD 12, PSA 336.74, QED 0.04
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)N(C)C
InChIKey: YAUSVFMEGKSCJG-KNECPMSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 666.91, ALogP 5.84, HBA 5, HBD 4, PSA 110.77, QED 0.11
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)NC(C)C
InChIKey: ONXJAZRYKXKHHC-YUTBOZRQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 680.93, ALogP 6.28, HBA 5, HBD 5, PSA 119.56, QED 0.08
Compound (SMILES): CCNC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIKey: VPYUWYGKAFARRA-KNECPMSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 666.91, ALogP 5.89, HBA 5, HBD 5, PSA 119.56, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)S(C)(=O)=O
InChIKey: QBUNDQLKVGANHX-AVFYAHPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 701.93, ALogP 5.33, HBA 6, HBD 4, PSA 141.67, QED 0.12
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1
InChIKey: ODZLAERBESNOMU-UUJWRJEYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 714.95, ALogP 7.39, HBA 5, HBD 5, PSA 119.56, QED 0.06
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Oc1ccccc1
InChIKey: VWHIRCUCQBJMML-LYSOGVRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 715.94, ALogP 7.36, HBA 5, HBD 4, PSA 116.76, QED 0.07
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Sc1ccccc1
InChIKey: ZWZVFPIJENJSRP-LYSOGVRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 732, ALogP 8.07, HBA 5, HBD 4, PSA 107.53, QED 0.05
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(N)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: CNHCDGVYZXTPAZ-PRWOVBCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.85, ALogP 5.24, HBA 5, HBD 5, PSA 133.55, QED 0.11
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC(C)C
InChIKey: SZRPDUCWYCTFEB-PEDBTRJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 697.99, ALogP 7.42, HBA 5, HBD 4, PSA 107.53, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: SHGYNXXABXGXNI-IWRMAHMXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 703.93, ALogP 6.29, HBA 5, HBD 5, PSA 136.21, QED 0.07
Compound (SMILES): CCOC(=O)NC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIKey: RMOJKJDDQMTJFR-KNECPMSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 710.92, ALogP 6.03, HBA 6, HBD 5, PSA 145.86, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DGGIAXSZAHSRBI-FSOWVKKJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 680.89, ALogP 5.42, HBA 5, HBD 5, PSA 136.63, QED 0.1
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[S+](C)[O-]
InChIKey: RMMRRARTMXNOIH-DMGIEUFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 685.93, ALogP 5.66, HBA 5, HBD 4, PSA 130.59, QED 0.11
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)S(=O)(=O)C(C)C
InChIKey: RWMDXNLMJVAWDI-PEDBTRJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.98, ALogP 6.1, HBA 6, HBD 4, PSA 141.67, QED 0.1
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC
InChIKey: WBXOUUSSLFJVAX-AVFYAHPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 669.93, ALogP 6.64, HBA 5, HBD 4, PSA 107.53, QED 0.09
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)OC
InChIKey: FAOJXAISAZQDIB-AVFYAHPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 653.86, ALogP 5.93, HBA 5, HBD 4, PSA 116.76, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1019.26
Compound (SMILES): COC(=O)[C@@H]1CNCC[C@H]1c1ccc2ccccc2c1.Cl
InChIKey: XTORHVQSCDLXFX-IDVLALEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 269.34, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.Cl
InChIKey: BWLGGFKAEHTDML-BYMVCXRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.54, ALogP 2.54, HBA 9, HBD 0, PSA 112.35, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-JPRYDEJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-AEKIIXOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXHLGWYQWDVEAA-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.44, ALogP 0.93, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-RVBSWOSCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-QARKVSRYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-MRCNFZFLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N/C(=C/C(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)N/C(=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: WRVLGTGJNIKCJF-KFZNAMLASA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2484.59
Compound (SMILES): NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: NJOZFAFEQVQFJI-KAZBKCHUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 162.19, ALogP -3, HBA 5, HBD 5, PSA 98.74, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: DTRSDZHNDHKQMW-AHCXZYCDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Tested for inhibitory activity against Beta-glucosidase from Agrobacterium species
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.5, ALogP 1.08, HBA 5, HBD 5, PSA 101.82, QED 0.32
Compound (SMILES): O=C(CCc1ccccc1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: XXVVDFLXGRVOFK-MXYBEHONSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Tested for inhibitory activity against Beta-glucosidase from Agrobacterium species
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.35, ALogP -1.21, HBA 5, HBD 5, PSA 101.82, QED 0.45
Compound (SMILES): O=S(=O)(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12
InChIKey: FYXOYENTWNJLGI-XOUADPBQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Tested for inhibitory activity against Beta-glucosidase from Agrobacterium species
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 352.41, ALogP -0.83, HBA 6, HBD 5, PSA 118.89, QED 0.48
Compound (SMILES): O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1
InChIKey: UMDCQGGNNGRKRN-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccc(-c3cccs3)cc2)S1(=O)=O)Nc1nccs1
InChIKey: VJIXURHCUSPWQO-RYNFHTSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 706.87, ALogP 4.49, HBA 10, HBD 3, PSA 141.53, QED 0.17
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c(=O)oc2c1
InChIKey: IITRDZNECDODIZ-AHCXZYCDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Tested for inhibitory activity against Beta-glucosidase from Agrobacterium species
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.45, ALogP -0.58, HBA 8, HBD 5, PSA 135.27, QED 0.39
Compound (SMILES): O=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12
InChIKey: PTVOZHMLKATFRC-FPCVCCKLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Tested for inhibitory activity against Beta-glucosidase from Agrobacterium species
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.36, ALogP -0.38, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(-c3cccs3)c2)S1(=O)=O)Nc1nccs1
InChIKey: XNITVQGILMAHID-RYNFHTSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 706.87, ALogP 4.49, HBA 10, HBD 3, PSA 141.53, QED 0.17
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1
InChIKey: KVNMMQYWUYFLTJ-HFEYRCFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 750.64, ALogP 3.37, HBA 9, HBD 3, PSA 141.53, QED 0.2
Compound (SMILES): CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
InChIKey: CGBDAHCDSVOMCF-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 631.75, ALogP 3.23, HBA 7, HBD 3, PSA 128.64, QED 0.23