lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: SXXZXNBIOFFYGG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.2, ALogP 3.55, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1nc(C#Cc2cccc(C#N)c2)cs1
InChIKey: GRUPMMBRLDBTDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 224.29, ALogP 2.72, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: VBLBIAWSAPYGJP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 255.36, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CCCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: FDUAJIWKBXAULB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 3.81, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JLMDSDKAMFOLIF-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 353.47, ALogP 2.36, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CNCCc1ccc(Oc2ccc(OC)cc2)c(I)c1
InChIKey: OZOBQTCQUKATKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.23, ALogP 3.85, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c2ccccc21
InChIKey: OZNIGHJFOUDOAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effect on [35S]GTP-gamma-S binding to human CB2 receptor
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 392.54, ALogP 4.75, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-HRNDJLQDSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): C/C=C/C/C=C/C/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: ZJHWIQKBTLTBHF-BJCCUALNSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.5, ALogP 5.43, HBA 4, HBD 2, PSA 85.22, QED 0.2
Compound (SMILES): CNC(=O)C1CCCCNC(=O)CCC(C(=O)O)NC(CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DIHZVMMPFILOAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 470.62, ALogP 5.63, HBA 4, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): CC(C)CC(C(=O)N[C@H]1CCCCCCCCCCNC1=O)[C@H](O)C(=O)NO
InChIKey: JGRIYRSQHHLUHI-BSOSBYQFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.53, ALogP 1.64, HBA 5, HBD 5, PSA 127.76, QED 0.34
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-DEYNRVHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: XPVQMCQVPCFYJK-LHQHLCNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 821.16, ALogP 9.79, HBA 8, HBD 0, PSA 77.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QLUTYDCNNSXFHZ-NFPFDFKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 788.17, ALogP 11.07, HBA 5, HBD 1, PSA 61.88, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: YCCQBABDNDRWSN-MWBYQJBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 327.47, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCCCCCCc1ccc(CCCCCCC2OCC(COP(=O)([O-])O)O2)cc1.[K+]
InChIKey: UUBLVPAFODDZAX-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.56, ALogP 5.93, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GJITXIQQHBXCIH-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 541.42, ALogP 4.9, HBA 4, HBD 3, PSA 116.33, QED 0.29
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-IETPPXJMSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2
InChIKey: OAIHKLAKDSZBCG-ZJSXRUAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDC2
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)ccc1O
InChIKey: MKJOYZLSTNIBNH-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDC2
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOC[C@@]1(O)c1ccccc1)CC2
InChIKey: QYASVSHMUWJMQC-ZJSXRUAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2
InChIKey: RTMQZXMBCBMCJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.44, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: SFLXJKGPTRJZDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.54, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: WEYCXMJNFXQFNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.51, ALogP 5, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)c(-c2ccccc2)c1)P(=O)(O)O
InChIKey: GYJMOIAZSFBVFH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.2, ALogP 2.54, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O
InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibitory activity against Chk2
Measurement: IC50 = 21730 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): O=C(/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JMSLPWMQABBNIP-SYTGOYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 729.02, ALogP 9.03, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-QQXLIOKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-JNDXSTKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant MAOA using 0.006 to 0.15 mM kynuramine as substrate preincubated for 30 mins followed by substrate addition by Lineweaver-Burk plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): N#Cc1c(F)cccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NMIWQCPJXNFYRR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: DJYUJPYMPVRRIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: SZRNKXYBFFECAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): N#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: MTOXGGJOEHOEJT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1cccc(F)c1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: AJWPZYMLAILYCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-LARLNUDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C#CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCCC2[C@@H](C4)N(CC#C)CC5)cc13
InChIKey: CMJNSGDVJLNRPB-TXEWOLIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 729.02, ALogP 8.7, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21
InChIKey: IQOUGKPSADGLPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.3, ALogP 3.33, HBA 7, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: AWOOMIRCBITDFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.39, ALogP 4.44, HBA 5, HBD 1, PSA 74.21, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIKey: ZRLSVQBGBBYEAZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to AhR (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.33, ALogP 4.12, HBA 4, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: ULGJWNIHLSLQPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.54, ALogP 7.62, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Cl)nc2c(N)nc(F)nc21
InChIKey: NANFVDQWIFFKGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.85, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.38, ALogP 3.28, HBA 9, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: VYBPWFTWAKMZPZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 364.33, ALogP 4.95, HBA 4, HBD 0, PSA 53.98, QED 0.51
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1F
InChIKey: GXKGSEUULCEOTM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OSCYWEXJFANEJM-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.38, ALogP 3.44, HBA 9, HBD 2, PSA 100.11, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: JMSHSEQKUVZWNO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NECZJXMKLZJLMV-NFPFDFKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 787.19, ALogP 11.1, HBA 4, HBD 2, PSA 64.68, QED 0.18
Compound (SMILES): O=C(/C=C/C(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: KMSZGLIUADZKCJ-WHUDDJIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 701.01, ALogP 8.54, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2
InChIKey: QMECPMOWMNRLSL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: NNXPYYPDXHQYMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 498.67, ALogP 6.32, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
InChIKey: BZOAIOKTNVREBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 387.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KABKYYFLUWTYIC-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1cc(F)cc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: BKFSRIWWQZTOIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c(N)nc(F)nc21
InChIKey: DLZALBVCWWQWAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 495.3, ALogP 3.17, HBA 7, HBD 1, PSA 88.08, QED 0.23
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
InChIKey: CBWUCCIELNNDND-DHMLMYTPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 311.47, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)C(O)c1ccccc1.Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CC1)CC3
InChIKey: NGOYTASSZZSEAY-MFASIEQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VAFOYDSKVKJZEN-OXGMEHGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 763.03, ALogP 7.98, HBA 8, HBD 1, PSA 88.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
InChIKey: KQRGFLVMMWWNDC-JEDFLWLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.8, ALogP 8.18, HBA 5, HBD 0, PSA 55.84, QED 0.14
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 205.26, ALogP 1.39, HBA 4, HBD 1, PSA 53.07, QED 0.82
Compound (SMILES): Cc1c(O)ccc2cnn(C[C@H](C)N)c12
InChIKey: UFWMKRXWOOOKPI-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 205.26, ALogP 1.4, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(F)c21
InChIKey: TZBBLWXEAUOTGZ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 209.22, ALogP 1.23, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c2c1
InChIKey: HSPZASVVTPKCGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 567.56, ALogP 7.63, HBA 4, HBD 3, PSA 79.04, QED 0.15
Compound (SMILES): NCCn1ncc2ccc(O)cc21
InChIKey: RVQKKYXTHSVLLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 177.21, ALogP 0.7, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: JFZWYCKQERNEBJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: WCJGWNYPOLQBKZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.01, ALogP 7.56, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): Cn1c(-c2cscn2)nc2ccccc21
InChIKey: CSAHSZPPHOXJAP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 215.28, ALogP 2.7, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCBr)cc1OC2(C)C
InChIKey: RJPGJHLVEUSRRA-QZTJIDSGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.42, ALogP 6.85, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): CC(C)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.33, ALogP 2.86, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: KFRUKJKGQSVNAD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QNRYHDKBHDCJAD-ZTYOUPSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JPMMQQWPKSNQLI-LKCKTBJASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine 
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 344.78, ALogP -0.86, HBA 9, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KQEDWUPJFFHILG-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine 
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.81, ALogP -0.4, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SABYITLYKSVAAD-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of adenylation activity of Mycobacterium tuberculosis MbtA after 30 mins by ATP-[32P]pyrophosphate exchange assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): c1csc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C[C@@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: KPWIKEPVWRXDHZ-MUUNZHRXSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding potency at human S1P5 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.65, ALogP 5.89, HBA 10, HBD 4, PSA 196.1, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XRZGFBAAWMVHMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
InChIKey: VCXUEWRCJZWCJB-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 225.68, ALogP 1.74, HBA 4, HBD 2, PSA 64.07, QED 0.82
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(I)c21
InChIKey: NTWCUBZMEYKYQE-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.13, ALogP 1.69, HBA 4, HBD 2, PSA 64.07, QED 0.83
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: GQKMKQZYHICVOC-RUZDIDTESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.56, ALogP 4.72, HBA 10, HBD 4, PSA 196.1, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
InChIKey: XDQQWXJAAYYRMM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 1.08, HBA 6, HBD 1, PSA 94.9, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1
InChIKey: IZKAXKCVSYQXDY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 1.2, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): c1ccc(-c2nc3ncc[nH]c-3n2)nc1
InChIKey: SEABXDNEUDFMBH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1Cc2ccccc2C1
InChIKey: BBFUKEULRYQOAJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VKFKZRVCMJZWMP-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 34201 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.48, ALogP 1.84, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1
InChIKey: WNPMGDQJVLSBMO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 34444 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.37, ALogP 1.08, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): c1ccc(-c2nc3c[nH]cnc-3n2)nc1
InChIKey: IKLBKJSFSNHGKO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: ALAZHGPNVAHHCA-DIMJTDRSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 29315 nM (pChEMBL 4.53000020980835)
Descriptors: MW 356.47, ALogP 1.99, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: WGCZSSWSEAXTCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 479.25, ALogP 2.89, HBA 7, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIKey: QGPOJWKORWNCCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.25, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: XUDJEDOIMGXNTK-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 1.53, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIKey: HBNLROSMYAVTTQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 328.42, ALogP 0.84, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOc1ccon1.[Br-].[Br-]
InChIKey: XPGOOFYDMYOMGG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Potency at muscarinic receptor M3 in guinea pig ileum
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 574.77, ALogP 5.25, HBA 5, HBD 0, PSA 72.64, QED 0.11
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: PNJKKJNQGSBNDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 544.91, ALogP 4.7, HBA 5, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCC(=O)N1CCc2ccccc2C1
InChIKey: HGLYHGKGQIVSLQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 0.68, HBA 4, HBD 1, PSA 76.44, QED 0.88
Compound (SMILES): Cc1cc2nc(-c3ccccn3)[nH]c2cc1C
InChIKey: HXYMSNYVKWYLHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 223.28, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1
InChIKey: VZRWVTUGGOPGEC-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.07, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIKey: XNUKFQAGOWQDET-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 57176 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.36, ALogP 1.12, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Fc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: RVQSSIWKLVUFBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 219.24, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Fc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AUSVDSQFCRIAEX-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: YTPUQGNBJYGJTB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 235.7, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1
InChIKey: XKVUALRZRLMKDZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 31248 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 1.46, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: NZIWMJXVLALVCM-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against DPP2
Measurement: IC50 = 18869 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.45, ALogP 1.45, HBA 4, HBD 1, PSA 76.44, QED 0.87