lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FHTGZEVOZWRYEL-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.46, ALogP 2.53, HBA 8, HBD 1, PSA 135.13, QED 0.57
Compound (SMILES): CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WPAJQJODTKDYCN-VDILRCTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.54, ALogP 4.25, HBA 7, HBD 0, PSA 92.04, QED 0.48
Compound (SMILES): CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZVDXMVLKAYBGOS-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.48, ALogP 2.79, HBA 8, HBD 1, PSA 121.14, QED 0.55
Compound (SMILES): C=CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NYBKZWBDPUZZOQ-VZMNHGEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 430.5, ALogP 3.64, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@H](c3ccoc3)C[C@@]12C
InChIKey: QQZAONXNRRTLKS-CVYJLHDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.56, ALogP 4.65, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UDROVKLKMFNOQL-HILJTLORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.68, ALogP -3.22, HBA 8, HBD 10, PSA 284.71, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(N)=O.O=C(O)C(F)(F)F
InChIKey: NPUVZKOWYVNCTH-PVKHBFJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.63, ALogP -2.47, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCC(N)=O.O=C(O)C(F)(F)F
InChIKey: MRLMOVIVGARCLI-ZXIWBMTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.66, ALogP -2.08, HBA 7, HBD 9, PSA 241.62, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: YTWQSODCRADTMY-SPKBWDRKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.7, ALogP -0.01, HBA 6, HBD 8, PSA 198.53, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: PYYUFPZRCPOZAZ-GTLVUJQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 575.75, ALogP 2.26, HBA 7, HBD 6, PSA 171.88, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: YXVYQRJRCAJVRN-RCWRDMIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.78, ALogP 2.65, HBA 7, HBD 6, PSA 171.88, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: UHNRQZBFZCHMHS-GTLVUJQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.79, ALogP 1.78, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: OGEMGNVLYSBVOQ-OVOJMXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.81, ALogP 4.15, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RPJGWBLOAPLIMI-INIVJQHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.85, ALogP 2.42, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: HEXIITDLYRYDPX-VWGURWHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: OVBZEAZTASPDHB-MROKUPSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): COc1cc(CNCc2ccncc2)ccc1OCc1ccc(Cl)cc1
InChIKey: WQKKJLNOWMZBOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 immunoprecipitated from human HeLa cells using casein substrate after 12 to 26 hrs by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: IQMFWMWUQKFSNB-WYDLTDSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.89, ALogP 3, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IUZDSDIVJTVEQV-RCWRDMIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.77, ALogP 1.65, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: NYIJPVFKEYARFT-HNFHZZGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 1.69, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GLHNCRVLMHIZMS-OSVSPSBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.81, ALogP 1.61, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC(C)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZYERKUCGAOEJQT-IYTNRYCPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 2.21, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: MPLUPMPIJSWCIQ-UGBDYNFMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.24, ALogP 2.34, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)N(C)CCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: RXHDZKSKLKTYJM-RTVSENNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: LQZDUXWDGKNMKO-RCWRDMIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.77, ALogP 1.19, HBA 6, HBD 8, PSA 198.53, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: OUEPZYUOSCFDQP-KNQMZNJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 653.83, ALogP 1.1, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QJUZPWFCCBHWMA-RCWRDMIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.83, ALogP 0.74, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YFMXTASVCKMSRI-HNFHZZGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.85, ALogP 0.88, HBA 7, HBD 8, PSA 215.6, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IMOBLHMHUQICCG-XCUOUWGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as cleavage of TRF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 687.91, ALogP 1.52, HBA 7, HBD 8, PSA 215.6, QED 0.05
Compound (SMILES): N=C(N)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: JXJBQAMLLCEHTI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of dengue virus serotype 2 His-tagged NS2B cofactor domain-NS3 protease expressed in Escherichia coli using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition measured for every 1 sec for 15 mins by fluorescence plate reader based HPLC analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 312.33, ALogP 1.52, HBA 4, HBD 6, PSA 150.1, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HZAMVGCSGRMXFV-ABYARXGNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 3 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed by addition of substrate measured after 60 mins by fluorescence assay
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 655.78, ALogP 1.58, HBA 7, HBD 9, PSA 208.22, QED 0.08
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIKey: UQJDOYKPKPJIFW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 351.43, ALogP 3.96, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1)Cc1ccc(Cl)cc1
InChIKey: ZFSKJGRASNTEBX-NSISKUIASA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCn1ccnc1)\c1ccccc1
InChIKey: QMVYNHXRCVEECP-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCn2ccnc2)cc(OC)c1
InChIKey: JNCMZCZFSIAVQJ-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.48, ALogP 5.12, HBA 5, HBD 0, PSA 41.21, QED 0.39
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCCn1ccnc1)\c1ccccc1
InChIKey: GDKHKECTYMDENM-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCCn2ccnc2)cc(OC)c1
InChIKey: ILIVVUDENIQBQC-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.51, ALogP 5.51, HBA 5, HBD 0, PSA 41.21, QED 0.27
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCn2ccnc2)c1)\c1ccccc1
InChIKey: QLAVBERHXIFWTE-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCCn2ccnc2)c1)\c1ccccc1
InChIKey: GNNRQYAVMPWBHZ-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminally MBP-fused human CYP24A1 by cell-free assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): CCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: WCXYNCOEJKTKIB-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 997.7 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.68, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: RJSAZDFVYLKJQV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 863.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 343.49, ALogP 4.46, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2
InChIKey: IRECDGNNIQNOJK-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 19.93 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.49, ALogP 4.32, HBA 4, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC4CCC4)cc3CN1CC2
InChIKey: ALDCLQHVTZPMQV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 777.79 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.5, ALogP 4.46, HBA 4, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC4CC4)cc3CN1CC2
InChIKey: BXKNYHFWOFQBGA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 175.32 nM (pChEMBL 6.760000228881836)
Descriptors: MW 341.48, ALogP 4.07, HBA 4, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCl)cc3CN1CC2
InChIKey: JMWRDCITGMOBIH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 553.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.88, ALogP 3.9, HBA 4, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCCl)cc3CN1CC2
InChIKey: PEPCSPDWNABCAC-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 363.91, ALogP 4.29, HBA 4, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)Cl)cc3CN1CC2
InChIKey: XIZKQKJWNKJOOA-NBFOKTCDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 285.33 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.91, ALogP 4.29, HBA 4, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCCCl)cc3CN1CC2
InChIKey: MRYWDVLOYWQXCU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 654.64 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.94, ALogP 4.68, HBA 4, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC#N)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YPMBNCFSXARQKQ-BYABWDNHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1227.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XVVFLTOUXGEOFG-XTGOEAPLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1232.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JGCVTFLICCNHDD-UWSHHPTNSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1287.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HDDQPUWVEGJFLL-WIQLLUQNSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1301.77
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(F)(F)C2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GXYKQROUIHVBLB-DBMJAXCJSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1307.72
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CC3CCC(C2)O3)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PYFZTPSOXCTLKR-ZFLRWPENSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1313.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(C#N)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: IYDFPAWMYKBYLZ-HOXVUOHSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1310.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN(C)CCOC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OMMWALDDOGNKQM-LSIABQMLSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1289.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CN2CCN(CCOC)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KQZKQPCMHFSLEK-ZXVPZRJPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1344.84
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3cccc(Cl)c3)[nH]c(=O)c2Br)c1
InChIKey: HMMZCXPNFXLGBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.14, ALogP 6.03, HBA 3, HBD 1, PSA 65.88, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3ccncc3)[nH]c(=O)c2Br)c1
InChIKey: VCIOOOVCSTWLKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.68, ALogP 4.77, HBA 4, HBD 1, PSA 78.77, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cc3ccccc3)c[nH]c(=O)c2Br)c1
InChIKey: XWHQZDJOVBSUMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.67, ALogP 5.05, HBA 3, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(CCOc3cccnc3)c[nH]c(=O)c2Br)c1
InChIKey: ZEMGQXMMRIHYBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.69, ALogP 4.47, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(CCOc3ccncc3)c[nH]c(=O)c2Br)c1
InChIKey: WCSMOQVSVRBZII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.69, ALogP 4.47, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1
InChIKey: SRCLNNQHLDDRMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.69, ALogP 4.57, HBA 5, HBD 1, PSA 88, QED 0.6
Compound (SMILES): Cc1[nH]c(=O)c(Br)c(Oc2cc(Cl)cc(C#N)c2)c1Cc1ccccc1
InChIKey: ZUWGSIRYVVRFFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.7, ALogP 5.35, HBA 3, HBD 1, PSA 65.88, QED 0.61
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCOc1ccccc1
InChIKey: DRFLVPFZPYVDBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.28, ALogP 5.28, HBA 4, HBD 1, PSA 75.11, QED 0.59
Compound (SMILES): Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1ccncc1
InChIKey: RBWHRCDZSIAIRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.29, ALogP 5.22, HBA 4, HBD 1, PSA 78.77, QED 0.6
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: HKDNZWSVLVVYEP-LMOVPXPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: YTYAKTGPSFZMRK-GNXQHMNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1
InChIKey: OUVWKUKGERGVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.26, ALogP 5.27, HBA 5, HBD 1, PSA 91.91, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccn3)[nH]c(=O)c2Cl)c1
InChIKey: GIBAAGPVYLSKSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccnc3)[nH]c(=O)c2Cl)c1
InChIKey: AAMLKUANSMSCLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccc4[nH]ccc4c3)cnc2[nH]1
InChIKey: CSGDMICHMNNVRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.35, ALogP 3.44, HBA 4, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccncc3)[nH]c(=O)c2Cl)c1
InChIKey: RVCMMFMWSZSTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccc(Cl)c3)[nH]c(=O)c2Cl)c1
InChIKey: AIQIHWBTHPEFQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.7, ALogP 5.78, HBA 3, HBD 1, PSA 65.88, QED 0.57
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: PNQKGQJZPWPRDM-DZKIICNBSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.27, ALogP 4.94, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIKey: LQZVTORZIAYQLZ-XEZPLFJOSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 399.17, ALogP 5.7, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1ccccc12
InChIKey: ZVZCYSQBQLWXCC-HRCADAONSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: NVFMZIRQCMFQLH-DZKIICNBSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 322.29, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: JRZVZOJLFGFLMZ-RJGXRXQPSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.49, ALogP 6.23, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
InChIKey: UEWMYTIDOPPABK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.39, ALogP 3.27, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12
InChIKey: CWTWMAPTTBKMQQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.52, ALogP 4.46, HBA 6, HBD 2, PSA 93.79, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1N
InChIKey: AVCKKAMWFINFOA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC-3 (unknown origin) using (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 3.77, HBA 4, HBD 4, PSA 110.24, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PNRVAHOSWLWYPO-QJUVDKAYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE assessed as residual amount of heparin using porcine heparin as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccnc2ccccc12
InChIKey: KDFQIICGIIYXMB-GNKBHMEESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.45, ALogP 7.4, HBA 2, HBD 0, PSA 16.13, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12
InChIKey: FVPRTPRXRXZWDJ-LSQMVHIFSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.44, ALogP 7.34, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: XKNKSXHITXPWPU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.45, ALogP 4.24, HBA 5, HBD 3, PSA 92.93, QED 0.51
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: HGDCMADSQGQRPQ-SKPFHBQLSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.41, ALogP 6.58, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cc(C)on1
InChIKey: WKNXZUINXIXXGC-ZJOUEHCJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.38, ALogP 6.15, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: FTMDWWFQMQJEKJ-FUDKSRODSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.39, ALogP 6.99, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: OPJZVCVVRSRNPP-ZJOUEHCJSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.41, ALogP 6.84, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1
InChIKey: GXTLCDIQINFHFF-ZJOUEHCJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49