lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21
InChIKey: VYBXRVWOQQROQZ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Compound was tested for inhibition of S-adenosyl homocysteine (SAH) hydrolase. 
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 247.21, ALogP -0.16, HBA 8, HBD 1, PSA 112.99, QED 0.44
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1
InChIKey: KIGJPKCRBSBFNE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.93, ALogP 5.11, HBA 7, HBD 2, PSA 105.9, QED 0.2
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(O)c(C)c2)cs1
InChIKey: AJSYBKYHONVGMK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 361.52, ALogP 4.56, HBA 6, HBD 3, PSA 82.99, QED 0.36
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: ZAUCFWTWRBZAIR-JSRHHAARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 710.89, ALogP 2.22, HBA 7, HBD 5, PSA 165.81, QED 0.11
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccccc1-3
InChIKey: YUSPOIGOKXQAJK-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatal preparations using [3H]SCH-23390
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 263.38, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: ZQDVZUHICYDCIR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.39, ALogP 4.54, HBA 3, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): OC1CCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UBLMDZRUCWDZNJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.54, ALogP 3.85, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBFVYMMHVWFRDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 474.6, ALogP 5.72, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): C1=C(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)CCc2ccccc21
InChIKey: COAWDEAIUUNIEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.62, ALogP 5.44, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CC(C)=O
InChIKey: CZVWOWZGTGEKDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 264.29, ALogP -0.1, HBA 7, HBD 0, PSA 78.89, QED 0.77
Compound (SMILES): O=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: PDNABWPQIWNGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 446, ALogP 2.84, HBA 6, HBD 0, PSA 69.64, QED 0.5
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CC#N
InChIKey: JPOWURTYBWHVAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 247.26, ALogP -0.17, HBA 7, HBD 0, PSA 85.61, QED 0.75
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: XGTFRECMTAZHFO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.5, ALogP 4.67, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): O=C(Nc1nc([C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1)OCc1ccccc1
InChIKey: ZDLVIZHUELHGBX-MOENERJOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 949.11, ALogP 2.73, HBA 13, HBD 6, PSA 229.86, QED 0.09
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QMMRHASQEVCJGR-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.39, ALogP 0.14, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CCCSc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: VAZJBODBBBVOEH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 269.37, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3CCN(Cc5ccccc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GQMFUALQPLOONU-QIXIFPRPSA-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 572.66, ALogP 4.37, HBA 9, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]2O
InChIKey: WOFBLHFZYVLHCQ-SETSBSEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 522.64, ALogP 4.99, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CCOCC
InChIKey: MSMJRFFVASPAOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 280.33, ALogP 0.34, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: FITAKACFIOKDJH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 409.96, ALogP 5.19, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): COc1cccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c1
InChIKey: QCFZUMHDTALWNP-QWHCGFSZSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.77, HBA 3, HBD 0, PSA 52.37, QED 0.46
Compound (SMILES): COc1ccc(C2CC=CCC2C#N)c(OC)c1OC
InChIKey: YMSJGHDALRIUAE-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 3.29, HBA 4, HBD 0, PSA 51.48, QED 0.79
Compound (SMILES): CCC#CC1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIKey: OQDAUOCJFHPSRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 317.69, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CCC#N
InChIKey: DHHXUJLBRABAAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.28, ALogP 0.22, HBA 7, HBD 0, PSA 85.61, QED 0.79
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-HXUWFJFHSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Displacement of [3H]ifendropil from binding site of N-methyl-D-aspartate glutamate receptor was evaluated employing synaptosomal fraction of porcine hippocampal brain membranes
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCB(O)O
InChIKey: QPKFVRWIISEVCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 101.94
Compound (SMILES): O=C(O)c1ccc(NCc2ccccc2)cc1
InChIKey: NYNAMTQEBMCHNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 227.26, ALogP 3, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIKey: UXDWYQAXEGVSPS-GFUIURDCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.71, ALogP 4.2, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its ability to inhibit the NNRTI HIV-1 enzyme by 50% using enzyme assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.69, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(OC)c(OC)c2OC)cc1
InChIKey: TZYDMNYEWNWIMB-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.32, ALogP 3.39, HBA 4, HBD 0, PSA 36.92, QED 0.84
Compound (SMILES): CN1CCN(c2nc(N)c(Br)c(Cl)n2)CC1
InChIKey: JXTHAGZLFHEXKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.6, ALogP 1.23, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C1
InChIKey: WRHBZMDBWRLMMM-ZWNOBZJWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.4, ALogP 0.14, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QUSCBNSWNRTFJQ-DWDWHFOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 772.91, ALogP 0.74, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PBGQFZPURRXBDN-SVBPBHIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 714.83, ALogP -0.01, HBA 9, HBD 4, PSA 175.48, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: BTIJHFYMINAIMJ-CHQNGUEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 770.94, ALogP 1.55, HBA 9, HBD 4, PSA 175.48, QED 0.14
Compound (SMILES): COc1ccc(-c2ccccc2[N+](=O)[O-])c(OC)c1OC
InChIKey: CZHCRSXHXZZCPK-UHFFFAOYSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 3.29, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: ZTRSGBHHPFPTEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.29, ALogP 3.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1
InChIKey: XMFCOYRWYYXZMY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 287.34, ALogP 2.37, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: VALJKRUIJYUEIF-DTXPUJKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 826.99, ALogP 0.64, HBA 12, HBD 5, PSA 214.39, QED 0.12
Compound (SMILES): N/C(S)=N/c1c(Cl)cccc1Cl
InChIKey: KUQHRGMPBWZVQR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  77440 nM (pChEMBL 4.111000061035156)
Descriptors: MW 221.11, ALogP 2.87, HBA 1, HBD 2, PSA 38.38, QED 0.43
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QFXJBJPEYXTAPR-DTXPUJKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 748.85, ALogP 0.21, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NC[C@@H](C)SCC
InChIKey: CDQOVMFJRXQYFK-WRKOCOQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 745.96, ALogP 2.53, HBA 8, HBD 5, PSA 166.17, QED 0.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCc1ccccn1
InChIKey: CCINVPALEJCQHQ-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 748.89, ALogP 2.03, HBA 8, HBD 5, PSA 179.06, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 754.9, ALogP 0.93, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): Nc1cc2[nH]cnc2c(=O)[nH]1
InChIKey: KXBCLNRMQPRVTP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 150.14, ALogP -0.17, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2I)cc1
InChIKey: SRINAMXXQPXTRO-RDTXWAMCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.36, ALogP 1.89, HBA 6, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: FYZJGFHMVNBOIV-XMSQKQJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.52, ALogP 2.44, HBA 6, HBD 3, PSA 116.17, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccs2)cs1
InChIKey: PYBQUZRFYXFVJH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.52, ALogP 4.61, HBA 6, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DLROLUIVVKTFPW-LVEBQJTPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human U373 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.49, ALogP 4.13, HBA 10, HBD 2, PSA 138.62, QED 0.28
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.28, ALogP 4.15, HBA 5, HBD 0, PSA 89.52, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: INXWPZVQQRCXEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.54, ALogP 3.91, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1
InChIKey: VVGGTFABAXUKNX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 456.53, ALogP 4.41, HBA 5, HBD 1, PSA 49.08, QED 0.49
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: HERBEZMVPIUPHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CC
InChIKey: MBUIHYBKDMAGEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 236.27, ALogP 0.33, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@@H]1C.[K+]
InChIKey: TWFMGUXWPUHEQX-XTXCTVFFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Beta-Lactamase inhibition activity after 15 min of pre-incubation with the enzyme isolated from Enterobacter cloacae
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 241.24, ALogP -0.21, HBA 4, HBD 2, PSA 87.07, QED 0.67
Compound (SMILES): COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.[K+]
InChIKey: VTLPUEMQOXWUGT-JUIAVUGYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Beta-Lactamase inhibition activity after 15 min of pre-incubation with the enzyme isolated from Enterobacter cloacae
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 227.22, ALogP -0.46, HBA 4, HBD 2, PSA 87.07, QED 0.64
Compound (SMILES): COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[K+]
InChIKey: TWFMGUXWPUHEQX-ILSJRFRISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Beta-Lactamase inhibition activity after 15 min of pre-incubation with the enzyme isolated from Enterobacter cloacae
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 241.24, ALogP -0.21, HBA 4, HBD 2, PSA 87.07, QED 0.67
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](C1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: WBECFFWGGMKGJK-UNVCSADESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 742.89, ALogP 0.33, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NS(C)(=O)=O
InChIKey: QIYCAHAECWJXLG-ZGIBFIJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.77, ALogP 2.9, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): O=C(O)CCC/C=C/c1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: RSQAZQBGWOZCCY-QHHAFSJGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.07, ALogP 5.43, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\c1c(Cc2cccnc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: BKPPBKJHSDOPPX-KXFIGUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 525.07, ALogP 5.43, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): CCCOc1ccccc1-c1cn2cccnc2n1
InChIKey: UQFNXSFJUCGMDX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 253.31, ALogP 3.19, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): CCCn1c(=O)n(CCCCC(C)=O)c(=O)c2[nH]cnc21
InChIKey: MSQKCRVZRWFRMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 292.34, ALogP 1.06, HBA 6, HBD 1, PSA 89.75, QED 0.77
Compound (SMILES): O=C(O)CCc1c(-c2cccnc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: WLMUJTLUNAZFKT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.98, ALogP 4.26, HBA 4, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=[N+]([O-])[C@@H]1CC=CC[C@H]1c1ccccc1
InChIKey: UXWVJBRZRRCUHU-NWDGAFQWSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP 2.77, HBA 2, HBD 0, PSA 43.14, QED 0.42
Compound (SMILES): CCCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: DWJLWZMNUKFHOF-RRZOSISZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 774.93, ALogP 0.53, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: VUTOFVCGSQQWKC-DARYULOESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 716.85, ALogP -0.22, HBA 9, HBD 5, PSA 178.64, QED 0.15
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: AWFZFBWKAUOZBA-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 829.01, ALogP 0.43, HBA 12, HBD 6, PSA 217.55, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: IWAYNBDAXAGXQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 525.45, ALogP 4.28, HBA 7, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1
InChIKey: HWQPAHSRLNVGKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.37, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.25
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: NCFJRHKEYXNDMF-CHQNGUEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 784.92, ALogP 0.94, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NINBLKUXZROFMZ-KELSAIANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound is evaluated for the inhibition of porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 611.7, ALogP -0.33, HBA 7, HBD 7, PSA 215.82, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: APGQPPIXNOCMOK-SVBPBHIXSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: The apparent binding affinity against Papain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.7, ALogP 3.47, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: BVPCJACDNLTJEX-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 796.94, ALogP 0.11, HBA 10, HBD 6, PSA 207.32, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: FEPCKGBXHTYWKL-WDJCGXDUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 772.96, ALogP 1.34, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WTKGBRNASVNILX-CHQNGUEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 794.92, ALogP 0.32, HBA 10, HBD 5, PSA 204.16, QED 0.12
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1
InChIKey: VHRIFFSWPSMYNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.96, ALogP 4.34, HBA 7, HBD 2, PSA 92.27, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
InChIKey: IWKXBHQELWQLHF-CAPFRKAQSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 358.42, ALogP 2.43, HBA 7, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): C/N=C(\S)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: FYHDUDNCHVCGMS-KSTJSZMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 861.09, ALogP 0.82, HBA 10, HBD 7, PSA 203.03, QED 0.04
Compound (SMILES): O[C@@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): OC(COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Oc2ccccc2)CC1
InChIKey: DZPUKTCTIGNFBU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.48, ALogP 4.12, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: YXCQESFVPGIRPO-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 768.88, ALogP 0.57, HBA 10, HBD 4, PSA 192.55, QED 0.09
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIKey: DWKWPKBAUKFSKF-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 482.95, ALogP 4.42, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIKey: KXLRVRIKQJRVCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
InChIKey: PROQIPRRNZUXQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: HHNUTHAYVBAEAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.61, ALogP 4.74, HBA 5, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1
InChIKey: ZPUGSDDADJCXPD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.52, ALogP 4.55, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): OB(CCc1ccccc1)c1ccccc1
InChIKey: KUYIPDRVEGIASJ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant against Chymotrypsinogen
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 210.09
Compound (SMILES): CCCCB(O)CCc1ccccc1
InChIKey: HZIXPBRPLZACSX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant against Chymotrypsinogen
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 190.09
Compound (SMILES): O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: DFHAXXVZCFXGOQ-UHFFFAOYSA-K
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)CSC(CCCc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: QEJSGEVFYKLAOJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.04, ALogP 7.35, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: MNARPUVTMSONDZ-QJANCWQKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 811.01, ALogP 3.87, HBA 8, HBD 4, PSA 183.32, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: RYIXIUHRDBEHJF-ZDCRTTOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 738.88, ALogP 2.91, HBA 8, HBD 4, PSA 158.83, QED 0.12
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 308.36, ALogP 0.96, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QSZOFKRNYJCCES-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 750.87, ALogP 0, HBA 9, HBD 5, PSA 178.64, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCc1ccccn1
InChIKey: BNJKPFMWJCPMKT-CHQNGUEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 746.88, ALogP 2.24, HBA 8, HBD 4, PSA 175.9, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: AWQLTDUXGVCRBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: DTKYOILJQJQIHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 373.78, ALogP 3.69, HBA 6, HBD 2, PSA 89.03, QED 0.66
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Sc2ccccc2)CC1
InChIKey: ZAMXAPPCCIXSPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.55, ALogP 4.84, HBA 4, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CCCCCc1c(Cc2cccnc2)cc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: GYKDNNYKLMAXGA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 555.14, ALogP 5.91, HBA 4, HBD 2, PSA 96.36, QED 0.27
Compound (SMILES): CCCc1c(Cc2cccnc2)cc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: POKWOOLRIKWDAS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.09, ALogP 5.13, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: JPMKMPAXJXWYBK-AWCRTANDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 705.84, ALogP 3.29, HBA 8, HBD 4, PSA 155.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: YIJIVLJRFZJKEV-CHQNGUEUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 767.94, ALogP 0.85, HBA 9, HBD 4, PSA 169.49, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity towards calf spleen adenosine deaminase was determined
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3nc4cc(F)ccc4s3)c2)cc1
InChIKey: DXTYGLAQRALLEG-LFYBBSHMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]leukotriene D4 (LTD4) from receptor in guinea pig lung membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.58, ALogP 7.23, HBA 6, HBD 0, PSA 52.83, QED 0.25