lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2
InChIKey: JFUNLJPTPCQLIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 314.21, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(F)cc21)c1ccccn1
InChIKey: FTTBANDCEOHFPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.42, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Binding affinity against Dihydrofolate reductase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of K-Ras farnesylation in PSN-1 cells with 100 nM GGT1
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: IKWNNZADKBHHIC-JERYIOBISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.42, ALogP 0.75, HBA 6, HBD 1, PSA 131.58, QED 0.33
Compound (SMILES): COCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: RLIJZHBLLTYTKC-AVHZNCSWSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.35, ALogP 0.05, HBA 6, HBD 1, PSA 113.87, QED 0.6
Compound (SMILES): Cc1cc(C(C)C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YZJRNWALSIWXSK-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.53, ALogP 3.42, HBA 2, HBD 1, PSA 64.04, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LRDMJDYQKSQVTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 333.48, ALogP 2.6, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase 6 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-OALUTQOASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RAXPQAODVUNKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 in presence of sodium sulfate and ANS at pH 7.5 by ThermoFluor assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 217.21, ALogP 0.21, HBA 4, HBD 2, PSA 115.33, QED 0.56
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Bos taurus
UniProt: P17289
Assay: Inhibitory activity against the tyrosine hydroxylase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-GQWBRKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(Nc4ccccc4)cc31)[C@@H]2C
InChIKey: YCJIZJTVBUVHIS-DQNHKJGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.53, ALogP 5.39, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibitory activity against the Monoamine oxidase A
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): NS(=O)(=O)NCc1ccccc1
InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 186.24, ALogP -0.02, HBA 2, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibitory activity against the Monoamine oxidase A
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RTBURBONSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to displace [3H]spiperone from the cloned human dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-VZZOBAOTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FNKKDOCWGPFFMB-RIHNOLBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.44, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): O=C(O)c1ccc2nc3cc(O)ccc3c(=O)n2c1
InChIKey: UXWVQJJCKMIRCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 8
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.22, ALogP 1.25, HBA 5, HBD 2, PSA 91.9, QED 0.64
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIKey: USQZSSSTHDORLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 8
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.21, ALogP 0.5, HBA 7, HBD 3, PSA 156.07, QED 0.24
Compound (SMILES): O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NVNLCWUDSURWQS-GQWBRKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.4, ALogP 2.84, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): c1ccc(C2=NCC[C@@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): c1ccc(C2=NC[C@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-HXUWFJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D4 in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HNYSHAGTWNOVGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.58, ALogP 2.9, HBA 8, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 7
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)C1=CC(=O)C2C=CC(O)=CC2O1
InChIKey: WTSKOSDWKCOHNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 208.17, ALogP 0.55, HBA 4, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccncc2)c1
InChIKey: CBYUOCRHQUTHHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UFLGKZDFVFEGCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.55, ALogP 2.56, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in a cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCN(CCO)CC1
InChIKey: WJSCDYSIDGEWEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.43, ALogP 2.02, HBA 7, HBD 3, PSA 100.43, QED 0.66
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: CHWHVQUNCYDPDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.43, ALogP 1.51, HBA 7, HBD 3, PSA 123.29, QED 0.64
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1
InChIKey: OVTSFQUFYKJILE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C1=C(CCN2CCOCC2)Cc2ccccc21)c1ccccn1
InChIKey: YMVKVHVILBKUBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.46, ALogP 3.92, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CC(C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1
InChIKey: RZZNAYPGBUQODF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.46, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 22614.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccc1
InChIKey: QOMMMTAFQPGRCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.44, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C1=C(CCN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: KLYUNLYWGBECRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: NGALRHXIDGBNKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.45, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(F)cc21)c1ccccn1
InChIKey: FTTBANDCEOHFPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 310.42, ALogP 4.29, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human WIL2/dihydrofolate reductase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): CC(C)N(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: LZUIFBUKSHGFTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ-2 farnesylation in PSN-1 cells
Measurement: EC50 = 1332 nM (pChEMBL 5.880000114440918)
Descriptors: MW 397.52, ALogP 5.22, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): NS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RAXPQAODVUNKFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 at pH 7.4 by ThermoFluor assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 217.21, ALogP 0.21, HBA 4, HBD 2, PSA 115.33, QED 0.56
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibitory activity against the dopamine beta hydroxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against the Monoamine oxidase B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against the Monoamine oxidase B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration for [3H]thymidine uptake in growing CHO cells stably expressing the dopamine D4.2 receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET V804M mutant fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21643
Assay: Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at at time 2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested for inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Sus scrofa
UniProt: P80041
Assay: Inhibitory activity against the dopamine decarboxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of EGF-receptor tyrosine kinase in intact cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Orange A column at day 8
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.46, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88
Compound (SMILES): CC(C)C(=O)c1ccc(O)c(O)c1
InChIKey: VDQLKIBLTMPAHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibitory activity against the Monoamine oxidase A
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.2, ALogP 1.94, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
InChIKey: VPXQAIQQOWVVPG-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formylkynurenine into kynurenine after 30 mins by Michaelis-Menten steady state analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 23203.3 nM (pChEMBL 4.630000114440918)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of Cytochrome P450 3A4 as BFC substrate
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4403 nM (pChEMBL 5.360000133514404)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HWOLFDQFMBYCDZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.42, ALogP 1.79, HBA 2, HBD 1, PSA 64.04, QED 0.88