lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIKey: BPGNDAYVHOVZHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 2.34, HBA 7, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1
InChIKey: OSDFDGCLGFLARV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1
InChIKey: IPAFVGMSAVVXAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.47, ALogP 2.35, HBA 8, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC
InChIKey: MUGNXLVOYHPYEX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.5, ALogP 2.36, HBA 9, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): CN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1
InChIKey: RYKMTOYFGWGGEU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 2.62, HBA 7, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1
InChIKey: GKKNNKOODGDUOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 1.73, HBA 8, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CN(CCCNCc1ccc2[nH]ccc2c1)c1nc(-n2ccnc2)ns1
InChIKey: FFTZPULGKVUJFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.48, ALogP 2.82, HBA 7, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: KCGXTKSYTUDQLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.44, ALogP 1.71, HBA 9, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OC(F)(F)O2)c1nc(-n2ccnc2)ns1
InChIKey: SGZMDSMKQSIAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.43, ALogP 2.66, HBA 9, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): CN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: JSASQCYGFSWXTP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): Cc1cc(C(C)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: KTUFQAOQDMNSOU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.48, ALogP 2.48, HBA 8, HBD 1, PSA 77.33, QED 0.63
Compound (SMILES): C#CCN(C)[C@H](CF)Cc1ccccc1
InChIKey: FPPVPPCQNSSPGJ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 205.28, ALogP 2.13, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCOC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UUPIIGACQRBPPF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.5, ALogP 2.65, HBA 6, HBD 0, PSA 75.63, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIKey: PSNAGDYUZGSURB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.49, ALogP 2.73, HBA 4, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1
InChIKey: APTFLOPURRQKRQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.47, ALogP 2.98, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)c1
InChIKey: FIUPMMAMNDLSNH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.5, ALogP 2.69, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)cc1
InChIKey: BPXDRPKLRNEUEM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.5, ALogP 2.69, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)cc1OC
InChIKey: MITAEJMHOIHGTB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.53, ALogP 2.7, HBA 6, HBD 1, PSA 97.41, QED 0.71
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBFWYYRMUQGGNR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WVTQSEGGUZVYDJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 581.53, ALogP 6.78, HBA 3, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: IFKXEYRQCSSHGG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CN(C)C(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: YPEFMFQUCVHXSS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 625.59, ALogP 6.34, HBA 4, HBD 1, PSA 73.74, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 641.58, ALogP 5.5, HBA 5, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FVRRUKLVJPNYEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.31, HBA 8, HBD 2, PSA 86.12, QED 0.57
Compound (SMILES): Cc1cc(-c2cccn2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: PJGFWFIITGNSCT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.49, ALogP 3.3, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): Cc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ITEYYVXNGYGUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 2.81, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): Cc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SQYOWEOTRJJNTN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 1.74, HBA 7, HBD 2, PSA 103.19, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZXXCVNNUMJNQIW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 1.11, HBA 8, HBD 2, PSA 103.19, QED 0.63
Compound (SMILES): Cc1cc(C2CCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: VRUMHDNZASPZNV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.52, ALogP 2.97, HBA 8, HBD 0, PSA 68.54, QED 0.58
Compound (SMILES): Cc1cc(C2CCCN2C(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NANWRBYQJLRLCC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZQGNSPWUEMSBGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.47, ALogP 2.79, HBA 7, HBD 1, PSA 94.4, QED 0.68
Compound (SMILES): Cc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FAKQTIPQOZECBR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SPTBHBVYPVCTMD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.44, ALogP 1.56, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(C)NCCOCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NRQSVCDMDAGNQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.57, HBA 8, HBD 1, PSA 83.32, QED 0.6
Compound (SMILES): CCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: XYJWQXXYDKTHKC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.51, ALogP 2.85, HBA 9, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): N#CCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: PUVSKSXWWGKGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.46, ALogP 1.96, HBA 10, HBD 1, PSA 101.12, QED 0.43
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1
InChIKey: KWJNUJWVPOSTGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 398.49, ALogP 2.6, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): NC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: SLYPMORLYIBWOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.48, ALogP 0.92, HBA 10, HBD 2, PSA 120.42, QED 0.47
Compound (SMILES): CCOC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: QQSAZEAMGIEETP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.52, ALogP 2, HBA 11, HBD 1, PSA 103.63, QED 0.35
Compound (SMILES): CNC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: WZXNYNMOMFZZHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.51, ALogP 1.18, HBA 10, HBD 2, PSA 106.43, QED 0.46
Compound (SMILES): CN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: FLCPCYJPBNAXHK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.53, ALogP 1.53, HBA 10, HBD 1, PSA 97.64, QED 0.47
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nnn[nH]3)n2)cn1
InChIKey: FSCSPPININELPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.49, ALogP 1.15, HBA 12, HBD 2, PSA 131.79, QED 0.35
Compound (SMILES): O=C(O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: UVSSHRFRUXVRGA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.46, ALogP 1.52, HBA 10, HBD 2, PSA 114.63, QED 0.47
Compound (SMILES): c1cncc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: RTGRUARHHKLBFL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.54, ALogP 3.03, HBA 10, HBD 1, PSA 90.22, QED 0.37
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nccs3)n2)cn1
InChIKey: UTZVEHRHUZVVKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.57, ALogP 3.1, HBA 11, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1csc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: JAIWNMLCXXFOHQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.58, ALogP 3.7, HBA 10, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): c1coc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: UCZMKRVJWQMQJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 438.51, ALogP 3.23, HBA 10, HBD 1, PSA 90.47, QED 0.38
Compound (SMILES): Cn1cnc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: TUAKJJMDPJADIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 452.54, ALogP 2.37, HBA 11, HBD 1, PSA 95.15, QED 0.37
Compound (SMILES): Oc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: RVMISEPCRDAPNU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.55, ALogP 3.34, HBA 10, HBD 2, PSA 97.56, QED 0.35
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3ccc4occc4c3)n2)cn1
InChIKey: OPZUSPWPWXFPQX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.57, ALogP 4.39, HBA 10, HBD 1, PSA 90.47, QED 0.29
Compound (SMILES): CN(C)c1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: SCIJRYLIFPTODE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 491.62, ALogP 3.71, HBA 10, HBD 1, PSA 80.57, QED 0.32
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12
InChIKey: AIHKZOVNPAYCEL-KYHCNFOCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.32, ALogP 2.45, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): O=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-SFHVURJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-GOSISDBHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(CCCCc1cccs1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GLEYGYRXUBEHAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.06, ALogP 6.16, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
InChIKey: PAPNIDWABUXIRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.73, ALogP 5.91, HBA 5, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): COc1cccc(C(C)N(C)CCCNC(=O)CCCCC2CCSS2)c1
InChIKey: IEDFSYAYEIZFGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.65, ALogP 4.91, HBA 5, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(c1cccc(OCCCNC(=O)CCCCC2CCSS2)c1)N(C)C
InChIKey: ZRDZIXJPHJDNOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 410.65, ALogP 4.91, HBA 5, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): C=CC(CBr)Nc1c2c(nc3ccc(OC)cc13)CCCC2
InChIKey: NRUOFFXMUJBBHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.28, ALogP 4.48, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: SVIRRGQITQLYFH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at recombinant human histamine H4 receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.78, ALogP 2.36, HBA 6, HBD 1, PSA 71.42, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1
InChIKey: RSWZFAPYKOARNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.17, ALogP 4.38, HBA 4, HBD 0, PSA 80.6, QED 0.72
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MOVULYMBQQUVIX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.23, ALogP 3.77, HBA 4, HBD 0, PSA 80.6, QED 0.33
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIKey: HALXLBYMOUPGRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.25, ALogP 3.62, HBA 4, HBD 0, PSA 80.6, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC12c1ccccc1-c1ccccc12
InChIKey: QSFKAFOAWOZHJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 321.34, ALogP 4.08, HBA 4, HBD 0, PSA 80.6, QED 0.68
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1Cl
InChIKey: OIYJHRIBRIFELV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.62, ALogP 5.03, HBA 4, HBD 0, PSA 80.6, QED 0.52
Compound (SMILES): CCCCc1ccc(C2(C)OC(=C(C#N)C#N)C(C#N)=C2C)cc1
InChIKey: FOFCIIMDQXFVOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.39, ALogP 4.42, HBA 4, HBD 0, PSA 80.6, QED 0.77
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC12CCCCC2
InChIKey: DRCMOBXYYPJOSY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 239.28, ALogP 2.86, HBA 4, HBD 0, PSA 80.6, QED 0.61
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1F
InChIKey: UHMIWSTYMDDUHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 297.26, ALogP 3.35, HBA 4, HBD 0, PSA 80.6, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.21, ALogP 1.94, HBA 4, HBD 0, PSA 80.6, QED 0.56
Compound (SMILES): CCCCCCc1c(C(=O)O)sc2ccsc12
InChIKey: MUTOZPCYGLLBNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCCCc1csc2cc(C(=O)O)sc12
InChIKey: UFISGCZAXADFTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1csc2c1sc1cc(C(=O)O)sc12
InChIKey: RMXAUUNISHIARO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.36, ALogP 4.18, HBA 4, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: ROIRRXSSPDWUDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 375.35, ALogP 6.33, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QPPRWJDMLFTECO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.43, ALogP 7.5, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: AYKNFAXHCPLUOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.49, ALogP 8.28, HBA 3, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: PLDJYCSOMAHJQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.54, ALogP 9.06, HBA 3, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n[nH]2)cc1OC
InChIKey: JDPMFNCGWIHFRK-JMQWPVDRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to PKCepsilon C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 420.51, ALogP 5.65, HBA 5, HBD 2, PSA 76.6, QED 0.41
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCC)c(OC)c3)on2)cc1OC
InChIKey: UGPWUOALKSHHAY-UTLPMFLDSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to PKCepsilon C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 23380 nM (pChEMBL 4.630000114440918)
Descriptors: MW 477.6, ALogP 7.39, HBA 6, HBD 0, PSA 62.95, QED 0.23
Compound (SMILES): CN1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: ASIGWAMOEPENOF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.02, ALogP 5.21, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: VNFBCFSIWFVDRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.03, ALogP 5.13, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIKey: NJBQIOKBFXTYIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 410.99, ALogP 4.87, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: NZHJHYYMLWBZAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.05, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: FIXYNOHWROJUQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.08, ALogP 5.91, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN(C(=O)C1CC1)CC2
InChIKey: YYDVYANRNHFNIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 479.06, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: MAOBSGZTBSXHQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.11, ALogP 6.3, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN(C(=O)c1ccccc1)CC2
InChIKey: ZIYJTXYUZSCVHR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.1, ALogP 6.42, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: PSWKECDRCXIRBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 489.08, ALogP 4.54, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: LOMPVSFLJSMAAD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 503.11, ALogP 4.93, HBA 4, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: CPYUEJDJXAFCCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.03, ALogP 5.35, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCNC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: AHHLDXACAMZJFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.07, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LEESYDIUWLXOSV-DXCLHELWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DAXFTWVNVGRVQC-AFNJWWOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 15315 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DGHITSOFNGOFOI-AFNJWWOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 10298 nM (pChEMBL 4.989999771118164)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SKIKZARVXIZUJL-DXCLHELWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 29104 nM (pChEMBL 4.539999961853027)
Descriptors: MW 373.86, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZDYKEZBUSRGJW-UMQBVGHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: CSQWTWVZSNGFRN-IAFLDTSXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DZCYWZREDUKUMT-IAFLDTSXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: QWGVIOYTQRTWPO-UMQBVGHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-IDAM from SERT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 359.88, ALogP 4.55, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: UPULOZXJYZRBDH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.39, ALogP 3.47, HBA 6, HBD 3, PSA 153.22, QED 0.15
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1)NO
InChIKey: SWFFEYQQMZPGOH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.42, ALogP 2.72, HBA 5, HBD 3, PSA 96.25, QED 0.35