lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC[C@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-UFKXBGGNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): CC1(C)Cc2ccc(C#N)cc2[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: SNFVSMRGSXSORF-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 363.85, ALogP 4.75, HBA 2, HBD 2, PSA 68.68, QED 0.69
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C(N)=O)ccc2n1CC1CC1
InChIKey: UODSBEAPZZOMEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 391.54, ALogP 3.07, HBA 5, HBD 1, PSA 95.05, QED 0.82
Compound (SMILES): CC(C)(C)Cc1nc2cc(S(=O)(=O)C3(C(N)=O)CC3)ccc2n1CC1CC1
InChIKey: PLZBVENLOXXNIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 389.52, ALogP 2.83, HBA 5, HBD 1, PSA 95.05, QED 0.82
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21
InChIKey: XMJJERMECHLDOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.57, ALogP 1.72, HBA 6, HBD 1, PSA 101.53, QED 0.77
Compound (SMILES): CCC(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIKey: FDJGWSOCJLZQPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 403.52, ALogP 4.75, HBA 5, HBD 0, PSA 64.85, QED 0.58
Compound (SMILES): CC(NC(=O)c1nc(N2CCOCC2)n2ccccc12)C(C)(C)C
InChIKey: FRHXRBRPPJRCHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 330.43, ALogP 2.34, HBA 5, HBD 1, PSA 58.87, QED 0.94
Compound (SMILES): FC1(F)CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)n3ccccc23)CC1
InChIKey: KLDDXUZNQKHJCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.38, ALogP 5.25, HBA 3, HBD 0, PSA 20.54, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C
InChIKey: NIHGAEUTNGSLEZ-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 2.28, HBA 5, HBD 2, PSA 79.26, QED 0.83
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCC2
InChIKey: QWXXKKDLCMLNJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.41, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1
InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 345.39, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1
InChIKey: XFJSCCHOOFTQRX-GHTZIAJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.94, ALogP 4.58, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1
InChIKey: ZJNQGLZHOIOWFU-SGERCBKXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.58, ALogP 5.25, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn(C2CCCCC2)c2c1CCCCCC2
InChIKey: JUAASCSVJGFOKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 423.65, ALogP 5.99, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)CO)c2n1
InChIKey: CHHAVMUCQABXCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 membranes assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 400.91, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1
InChIKey: OJAWDLHUANBZRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.94, ALogP 3.29, HBA 4, HBD 0, PSA 59.38, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCS2
InChIKey: NGUIYPWMLCJSGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.53, ALogP 3.8, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cnc2c(NCC3CCOCC3)cccc2c1
InChIKey: FZWCDJAVYMSABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Saccharomyces cerevisiae MMY23 using fluorescein di-beta-D-glucopyranoside as substrate after 24 hrs by fluorescence-based assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 416.93, ALogP 4.56, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)c(Cl)c1
InChIKey: KKWDNPRSAXBWSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 358.27, ALogP 5.59, HBA 3, HBD 0, PSA 29.02, QED 0.6
Compound (SMILES): CCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: LMWLNSZOJQLZKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(C(=O)c2cc3cc(C)n(CCN4CCOCC4)c3s2)cc1
InChIKey: GOMDLSJSIOMIHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 membranes assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.5, ALogP 3.58, HBA 6, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): Cc1c(C(=O)c2cccc(Cl)c2Cl)c2ccsc2n1CCN1CCOCC1
InChIKey: OTKNCJDFSWXOIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 membranes assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.37, ALogP 4.88, HBA 5, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): CCCn1c(C)c(C(=O)c2cc3ccsc3n2CCC)c2ccccc21
InChIKey: IDKKZAPVXOZNJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 membranes assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.51, ALogP 6.02, HBA 4, HBD 0, PSA 26.93, QED 0.38
Compound (SMILES): Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: KGEIODBQUGJOLN-BYSQADMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 495.54, ALogP 3.97, HBA 6, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2ccccn2)s1
InChIKey: NYHRWJVBTARQAN-UZZGYCMZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.59, ALogP 5.76, HBA 6, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1CN1CC(O)C1
InChIKey: BREZZFOKFMYFGI-QOMWVZHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 470.56, ALogP 3.98, HBA 6, HBD 1, PSA 70.72, QED 0.69
Compound (SMILES): CC(C)CCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1
InChIKey: PDUINZLSPQVYBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 344.48, ALogP 3.15, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIKey: GZRKWISDSQAWCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.46, ALogP 1.26, HBA 7, HBD 2, PSA 118.73, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)[nH]2)cc1
InChIKey: JXZKCVGVXYCLNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 408.48, ALogP 1.79, HBA 7, HBD 2, PSA 123.27, QED 0.75
Compound (SMILES): CN(C1CCOCC1)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)no1
InChIKey: MEETXXBYCWNNFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.44, ALogP 1.77, HBA 6, HBD 2, PSA 87.83, QED 0.82
Compound (SMILES): Cc1sc(NC(=O)N2CCCN(C(=O)C3CCC(F)(F)CC3)CC2)nc1C(C)(C)C
InChIKey: JUETVMMUVQMEHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.58, ALogP 4.64, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: ODCAZILQOIHJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.38, ALogP 3.76, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2
InChIKey: PIRXZRZNBGBOKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by liquid scintillation spectrophotometry
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.51, ALogP 4.55, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2)N1CCOCC1
InChIKey: LPXBZYACXYOFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 424.57, ALogP 4, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COC(=O)c1c(O)ccc2nc3c(C(=O)O)cccc3nc12
InChIKey: QGRPCLYUAZBYBK-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia metallo-beta-lactamase L1 after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.25, ALogP 1.97, HBA 6, HBD 2, PSA 109.61, QED 0.55
Compound (SMILES): COC(=O)c1cc(SCC(NC(C)=O)C(=O)OC)cc2nc3c(C(=O)O)cccc3nc12
InChIKey: BQDKNOQTQLIJIX-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia metallo-beta-lactamase L1 after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.46, ALogP 2.04, HBA 9, HBD 2, PSA 144.78, QED 0.31
Compound (SMILES): c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1
InChIKey: BSSVNJGGIQWAGT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Competitive inhibition of Bacteroides fragilis metallo-beta-lactamase CcrA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.47, ALogP 5.69, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): O=C(O)C(S)c1ccccc1
InChIKey: QYIGFZOHYGYBLX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 168.22, ALogP 1.74, HBA 2, HBD 2, PSA 37.3, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccnc1
InChIKey: VXEZGARHOOQROF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccccn1
InChIKey: QZQHIZMWLSSLTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1
InChIKey: TZCHORVPIABICS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccccc1
InChIKey: JMRRKKLKCKJNAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.56, ALogP 5.27, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnccn1
InChIKey: GMPJXUDTHSYMFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.54, ALogP 4.06, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: GXOWLIMDPMBHGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.54, ALogP 4.06, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(N)nc1
InChIKey: UKUKMYNQIZPWGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 527.55, ALogP 3.64, HBA 7, HBD 3, PSA 116.48, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccc(O)nc1
InChIKey: OJPJDGJLZISYBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.55, ALogP 4.37, HBA 6, HBD 3, PSA 97.8, QED 0.44
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: GDMQQLTUNQPLAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 541.58, ALogP 4.1, HBA 7, HBD 3, PSA 102.49, QED 0.41
Compound (SMILES): CCNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: DZYCKIBGBIIICK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.61, ALogP 4.49, HBA 7, HBD 3, PSA 102.49, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1
InChIKey: ZCMYRJKAOMVSNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.63, ALogP 4.88, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CC2)nc1
InChIKey: NYDFTEKCLAIVPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 567.62, ALogP 4.63, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCC2)nc1
InChIKey: JXOIGPHKYOVJJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 595.67, ALogP 5.41, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCCC2)nc1
InChIKey: MQGPTUGZEDOVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 609.7, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccc2)nc1
InChIKey: PHBGPFOCLNZBNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 603.65, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(N(C)C)nc1
InChIKey: OVEWETLZYFXEOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.61, ALogP 4.12, HBA 7, HBD 2, PSA 93.7, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: XMTCFSFHPPARKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 550.59, ALogP 5.14, HBA 5, HBD 3, PSA 93.36, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ncc2c1
InChIKey: RPGBOGQFYIGBSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.57, ALogP 4.54, HBA 6, HBD 3, PSA 106.25, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccc2[nH]ccc2c1
InChIKey: URUXJQMHGMLTBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.6, ALogP 5.75, HBA 4, HBD 3, PSA 80.47, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: JQWHOTXNAZAESI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.56, ALogP 4.83, HBA 5, HBD 3, PSA 93.36, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: HUSRTGBJPIPAKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 564.61, ALogP 5.4, HBA 5, HBD 3, PSA 93.36, QED 0.28
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: SUUZFEQGUGHTTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.64, ALogP 5.96, HBA 5, HBD 3, PSA 93.36, QED 0.25
Compound (SMILES): CC(C)c1cc(-n2cc(-c3ccc(CN4CCN(c5ccccc5)CC4)cc3)nn2)c(O)cc1O
InChIKey: SMKLGNBGYKBMLA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.59, ALogP 4.79, HBA 7, HBD 2, PSA 77.65, QED 0.42
Compound (SMILES): CC(C)c1cc(-n2cc(-c3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)nn2)c(O)cc1O
InChIKey: UFBKEMCQIALJHL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.62, ALogP 4.79, HBA 7, HBD 2, PSA 77.65, QED 0.39
Compound (SMILES): CC(C)c1cc(-n2nncc2-c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(O)cc1O
InChIKey: MKBBWHFACZDCOH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.59, ALogP 4.79, HBA 7, HBD 2, PSA 77.65, QED 0.42
Compound (SMILES): CC(C)c1cc(-n2nncc2-c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(O)cc1O
InChIKey: GBUFUJGPAXHPDH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.62, ALogP 4.79, HBA 7, HBD 2, PSA 77.65, QED 0.39
Compound (SMILES): CC(C)c1cc(-n2nncc2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: QETISTDEYMGRCN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.48, ALogP 3.3, HBA 7, HBD 2, PSA 83.64, QED 0.69
Compound (SMILES): CC(C)c1cc(-n2nncc2-c2ccc(CN3CCCC(O)C3)cc2)c(O)cc1O
InChIKey: ZJSCBXBMQFTBAY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.5, ALogP 3.43, HBA 7, HBD 3, PSA 94.64, QED 0.6
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: CKHCXYIYTCETLS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 465.55, ALogP 3.05, HBA 8, HBD 3, PSA 112.74, QED 0.49
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCC(O)C2)cc1
InChIKey: WZMXCKPOKMINNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.58, ALogP 3.18, HBA 8, HBD 4, PSA 123.74, QED 0.41
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC[C@@H](O)C2)cc1
InChIKey: WZMXCKPOKMINNZ-LJQANCHMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.58, ALogP 3.18, HBA 8, HBD 4, PSA 123.74, QED 0.41
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC[C@H](O)C2)cc1
InChIKey: WZMXCKPOKMINNZ-IBGZPJMESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.58, ALogP 3.18, HBA 8, HBD 4, PSA 123.74, QED 0.41
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: VMXCKZIFERGZDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.58, ALogP 4.2, HBA 7, HBD 3, PSA 103.51, QED 0.49
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1
InChIKey: SJDWGCMBVASEIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 449.56, ALogP 3.81, HBA 7, HBD 3, PSA 103.51, QED 0.51
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(Cn2ccnc2)cc1
InChIKey: ZSOQWPOVGAAMDL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.51, ALogP 3.46, HBA 8, HBD 3, PSA 118.09, QED 0.4
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2CCO)cc1
InChIKey: PNMRMEXSPUOBKG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.64, ALogP 3.96, HBA 8, HBD 4, PSA 123.74, QED 0.35
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIKey: AIMKFQOZDDCIAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.57, ALogP 4.06, HBA 7, HBD 3, PSA 103.51, QED 0.45
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(CC)CCO)cc1
InChIKey: QIWVPINCEFIBLF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 467.57, ALogP 3.03, HBA 8, HBD 4, PSA 123.74, QED 0.36
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCNCC2)cc1
InChIKey: QRBBIONEOYUOBA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 464.57, ALogP 2.62, HBA 8, HBD 4, PSA 115.54, QED 0.42
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIKey: PMFMGZJFZPEYMR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 478.6, ALogP 2.97, HBA 8, HBD 3, PSA 106.75, QED 0.48
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC(N(C)C)CC2)cc1
InChIKey: WRGVSXGTBXDVQW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 506.65, ALogP 3.74, HBA 8, HBD 3, PSA 106.75, QED 0.43
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CC[C@H](N(C)C)C2)cc1
InChIKey: NCROGRSEZXPSAB-FQEVSTJZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.62, ALogP 3.35, HBA 8, HBD 3, PSA 106.75, QED 0.44
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNC2CCCCC2)cc1
InChIKey: GSHAEQBERDNVBH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 477.61, ALogP 4.64, HBA 7, HBD 4, PSA 112.3, QED 0.38
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC2CCCCC2)cc1
InChIKey: IFJMXDFIGLLVMW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 491.64, ALogP 4.89, HBA 7, HBD 4, PSA 112.3, QED 0.34
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(Cl)c1
InChIKey: XMRGVTPFJVXUMB-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: YSZJWCGQNYCVTI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 374.8, ALogP 3.07, HBA 4, HBD 1, PSA 73.56, QED 0.89
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c(C#N)cccc21
InChIKey: OPSKHUQVAQWGKY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 391.25, ALogP 3.58, HBA 4, HBD 1, PSA 73.56, QED 0.86
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: MXWJPXCLEYOXQS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in CV1 cells after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): O=C(COc1ccccc1F)NCCc1nc2ccccc2[nH]1
InChIKey: SKFYXVUTQRIGCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to Cathepsin S (unknown origin) assessed as inhibition constant measured after 22 hrs
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.33, ALogP 2.44, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(COc1ccccc1I)NCCc1nc2ccccc2[nH]1
InChIKey: JLHOPDOPALILDJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to Cathepsin S (unknown origin) assessed as inhibition constant measured after 22 hrs
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.24, ALogP 2.91, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): N#Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: HMWNGSGLJVRMTB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to Cathepsin S (unknown origin) assessed as inhibition constant measured after 22 hrs
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.35, ALogP 2.17, HBA 4, HBD 2, PSA 90.8, QED 0.73
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)NCCc1nc2ccccc2[nH]1
InChIKey: RVAXLDKPGZSWRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.3, ALogP 4.22, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KMAGOCXNUIXUMN-CLOIUZTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.51, ALogP 4.68, HBA 5, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: WHKURRVXYSXLCV-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 631.58, ALogP 6.26, HBA 5, HBD 1, PSA 104.22, QED 0.27
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SXZRYPDVACMWHO-JTOAADIHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 649.57, ALogP 6.39, HBA 5, HBD 1, PSA 104.22, QED 0.26
Compound (SMILES): CC[C@@H](CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SBXLFERAJBPODD-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 649.57, ALogP 6.39, HBA 5, HBD 1, PSA 104.22, QED 0.26
Compound (SMILES): CC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JKRHWWVFXHVICO-JTOAADIHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 667.56, ALogP 6.53, HBA 5, HBD 1, PSA 104.22, QED 0.25
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PAIRTUDVJJOKQA-JYLYBSOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 651.58, ALogP 6.64, HBA 5, HBD 1, PSA 104.22, QED 0.25
Compound (SMILES): CC[C@@H](CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: TVELMQBTPDLJJH-MNJVUJALSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.53, ALogP 5.86, HBA 5, HBD 1, PSA 104.22, QED 0.3
Compound (SMILES): CC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: DLMBWZNPJUBFJQ-KKSHJYNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.45, ALogP 4.69, HBA 5, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: CFPKREAUMGRDCF-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 542.48, ALogP 5.08, HBA 5, HBD 1, PSA 100.98, QED 0.47
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQONPZNBMIQADI-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as upregulation of p21 mRNA expression after 7 hrs by qRT-PCR analysis in absence of human serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 556.51, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.46
Compound (SMILES): CC[C@@H](CS(=O)(=O)CC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VRPHYLSRSHQGSA-WREZULKGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.53, ALogP 5.72, HBA 5, HBD 1, PSA 100.98, QED 0.41
Compound (SMILES): CC[C@@H](CS(=O)(=O)C1CCCC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HEBMMSWPWCLALG-BKRIMNEDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.52, ALogP 5.61, HBA 5, HBD 1, PSA 100.98, QED 0.42