lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O
InChIKey: LGQVNFUOFPCSSQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cc3)on2)cc1
InChIKey: WUDNAOHCIDAARE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 305.34, ALogP 2.58, HBA 4, HBD 4, PSA 125.77, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QJJOXXVAGXAPNM-CQPWUTEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1010.12
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OTHFWXHVFSKNEO-OFDRTADWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 971.15, ALogP 0.27, HBA 11, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HROUSAHWAGUIEV-CQPWUTEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 999.57, ALogP 0.86, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3s2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UFXCUJHBSHRVLN-KDCMLNRRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1049.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)C[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ORPOIIFPKJKKPO-AGLBDDBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 1040.24
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): C[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(Cl)ccc2c1=O
InChIKey: IPGJEBMBCSCKBX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(Cl)cccc2c1=O
InChIKey: OBBPMZQSYHHZLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.88, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CC[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O
InChIKey: CCCCRDFOGIQSFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.32, ALogP 3.55, HBA 6, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O
InChIKey: SNDYOAGMAZLRJN-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.33, ALogP 3.01, HBA 6, HBD 1, PSA 87.94, QED 0.68
Compound (SMILES): COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1
InChIKey: KEHDIZISMAQBKX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F
InChIKey: QYOZNVCKISSENR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.45, ALogP 2.39, HBA 7, HBD 1, PSA 97.17, QED 0.71
Compound (SMILES): C=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCC=C)c2)c1.[Cl-].[I-]
InChIKey: RJPNYAOUCFNZFL-UHFFFAOYSA-L
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 504.85, ALogP 9.05, HBA 0, HBD 0, PSA 7.76, QED 0.08
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC
InChIKey: PHJKYNSEJIZCAD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 2.26, HBA 8, HBD 1, PSA 106.4, QED 0.68
Compound (SMILES): COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCCC(N)C3)nc12
InChIKey: CWYRIAXMURYWCO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 2.25, HBA 7, HBD 1, PSA 97.17, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O
InChIKey: SUVWKEOODLERME-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.53, ALogP 2.22, HBA 8, HBD 1, PSA 100.41, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-CQPWUTEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZWUGIRDPPFGGRP-GTBIJRGCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HMWUMBJXBBEAOE-OKXJKXJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1004.16
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CSAAROGXESUOJG-CQPWUTEUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 981.12, ALogP -0.09, HBA 11, HBD 11, PSA 331.8, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RPEWMIBIBXXDGC-IQSCWYJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 955.09, ALogP -1.07, HBA 11, HBD 11, PSA 340.25, QED 0.08
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-QJUMOFSRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(CC)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KCCNZMWUXYDOPS-FYYCEQFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1009.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UAYIYIYEAZMBLP-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CC(C)[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: CGFLPDMQXSKQDH-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.32, ALogP 4.33, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: VBNOPZVOGBGCQR-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.34, ALogP 4.72, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H]1CCCN31
InChIKey: SGECBUYSUSBIRA-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.28, ALogP 2.91, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC1CCCCN31
InChIKey: DOFXICUQEPDFKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.3, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): OC[C@@H]1[C@@H]([C@H](O)c2ccc(O)c(O)c2)CO[C@@H]1c1ccc(O)c(O)c1
InChIKey: XRDXBFUYROIFCX-FVEFGIFQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.35, ALogP 1.54, HBA 7, HBD 6, PSA 130.61, QED 0.46
Compound (SMILES): Oc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(O)c2)cc1O
InChIKey: OQSOTSIYXPYTRE-VVDPLQPHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.34, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=C1O[C@H](c2ccc(O)c(O)c2)[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]12
InChIKey: DFZNKMAEHVZMHR-YQMWTZAJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.32, ALogP 2.11, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): COc1cc(O)cc(CCc2ccccc2O)c1
InChIKey: IUMFLNFLJUUODE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 > 40900 nM (pChEMBL 4.388000011444092)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): Oc1cc(O)cc(CCc2ccccc2)c1
InChIKey: LDBYHULIXFIJAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 > 46700 nM (pChEMBL 4.330999851226807)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): COc1c(C)c(OC)c2c(c1O)CCc1c(O)cccc1O2
InChIKey: SWPRPBCOZYZAMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 > 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.33, ALogP 3.31, HBA 5, HBD 2, PSA 68.15, QED 0.89
Compound (SMILES): COc1c(O)c(C)c(OC)c2c1CCc1c(O)cccc1O2
InChIKey: XVMLDDFWHNGJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.33, ALogP 3.31, HBA 5, HBD 2, PSA 68.15, QED 0.89
Compound (SMILES): COC1=C(C)C(=O)C2=C(CCc3c(O)cccc3O2)C1=O
InChIKey: JVENVIUECZOPJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 34900 nM (pChEMBL 4.456999778747559)
Descriptors: MW 286.28, ALogP 2.04, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
InChIKey: ATBQBNKWWGOEFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 286.28, ALogP 2.04, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CO/N=C(\C(=O)NCB(O)O)c1csc(N)n1
InChIKey: FMYGJTQJYFMFCR-XGICHPGQSA-N
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Binding affinity at Beta-lactamase SHV1 expressed in Escherichia coli DH10B cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.07
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-JNVSTXMASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat purified recombinant DHODH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCCCCCCCCCCCc1cc(=O)c2ccccc2n1O
InChIKey: SBALADRDZPFHLM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of Saccharomyces cerevisiae DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.48, ALogP 5.7, HBA 3, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): CCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCC
InChIKey: BDTMNIXVRYGYPA-QURGRASLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 711.23, ALogP 3.72, HBA 10, HBD 10, PSA 120.3, QED 0.03
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1nccs1)CC2
InChIKey: PQVPKGFOQMPDCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.53, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: LUYFASFFIVFGLF-STZFKDTASA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 506.05, ALogP 5.77, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC
InChIKey: HGLNYPLOLMJFGU-SILNSSARSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 465.64, ALogP 5.5, HBA 6, HBD 1, PSA 76.07, QED 0.22
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C=O)cc3)SC2=S)cc1
InChIKey: ZKJNLSDUPCPGTE-YBEGLDIGSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1
InChIKey: HRAFGHWKNFRMCY-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIKey: SSRNFZVWAZNIOY-GDNBJRDFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.43, ALogP 3.81, HBA 5, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: WVMZZSRDJRQJDI-WDZFZDKYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: VRRGUXZKRFEHEL-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: QRVTWPJZFXYJFK-GHXNOFRVSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: PQCBMLVRDBJEMS-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: SULFIKDZDGQWBD-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: IHYIQEBEGTWEDV-GHXNOFRVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1OC
InChIKey: FXAQRKUJSMLNJP-RANXBTFVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.62, ALogP 4.67, HBA 8, HBD 1, PSA 95.98, QED 0.6
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3C(C)C21
InChIKey: AEFCHFDXZTVNCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 4.38, HBA 7, HBD 1, PSA 86.75, QED 0.68
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIKey: OYLCCQPMKOSHSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 4.59, HBA 6, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)cc1
InChIKey: FSLWIQWUZSYLBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 4.66, HBA 6, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)C4CCCC4)nc3C(C)C21
InChIKey: ZNSKOGGQUHKREZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 4.53, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): Cc1nnsc1C(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIKey: XLAGJGYXKBDIQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.81, HBA 8, HBD 1, PSA 94.07, QED 0.73
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3C(C)C21
InChIKey: HAYLXMJXGUPQAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 4.72, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)c1
InChIKey: HPZHNFKBSGVHHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.65, ALogP 5.76, HBA 6, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4ccc(F)cc4F)nc3C(C)C21
InChIKey: GVJPHCMMJLXNDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.53, ALogP 5.32, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ccccn1)CC2
InChIKey: AXPSYSNPKBQUGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.45, ALogP 4.09, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1cccs1)CC2
InChIKey: FHJGAJDXEJUKBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.52, ALogP 4.43, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NC(C)(C)C)CC2
InChIKey: BZLGYSABVKPFDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 3.97, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1ccco1)CC2
InChIKey: DOEPFPSHBFQFRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 3.96, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): Cc1cc(OCCN(C)C)c(C)c2c1CCC(C(C)C(=O)Nc1nccs1)C2
InChIKey: ZFUJXRWIEDOTHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.58, ALogP 4.08, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)NC1CCCC1)CC2
InChIKey: KBJNTRHMGDKQQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.54, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIKey: FPLMIPQZHHQWHN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1
InChIKey: QCGLANSEHHDGNF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: FSRVYXQOXYGCLR-UYRXBGFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484, ALogP 5.26, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: SKPVIQAYRQSKQL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.29, ALogP 2.43, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): COc1cc(C(=O)Nc2nncs2)cc(OC)c1OC
InChIKey: HQQUZFIPJBWCSC-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 295.32, ALogP 1.82, HBA 7, HBD 1, PSA 82.57, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: PPERAEKJEHRHOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 234.28, ALogP 2.4, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=CCOc1ccccc1-c1ccc(F)c(F)c1F
InChIKey: SHBOZVYTDQJORM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: WMMHHGWEKUWSLN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.31, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: XSAYHNGEJLPKEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 294.33, ALogP 2.42, HBA 6, HBD 1, PSA 69.68, QED 0.92
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1cccs1)CC2
InChIKey: HLKURQSOUCZTNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.57, ALogP 5.21, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: DKFPXJJEONKADI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 304.34, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ccccn1)CC2
InChIKey: WWQBRKMNPXXKQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.51, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ncc(C)s1)CC2
InChIKey: MMECFPFTPZOQEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.56, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): c1coc(-c2nc(Nc3cncnc3)ncc2-c2ccncn2)c1
InChIKey: MIWVUJKIMLESNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): c1coc(-c2nc(Nc3cnccn3)ncc2-c2ccncn2)c1
InChIKey: DLVGZMIEBGCZOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: KFVNLZHVGOLGOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 346.35, ALogP 3.34, HBA 8, HBD 1, PSA 98.85, QED 0.59
Compound (SMILES): COc1ncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1
InChIKey: ONXHHAADYYTDKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 347.34, ALogP 2.74, HBA 9, HBD 1, PSA 111.74, QED 0.58
Compound (SMILES): N#Cc1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: NXCTZWROGMLVKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 341.33, ALogP 3.2, HBA 8, HBD 1, PSA 113.41, QED 0.6
Compound (SMILES): [O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: UOPAUGXJSSLKIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 332.32, ALogP 2.57, HBA 7, HBD 1, PSA 103.67, QED 0.45
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c[nH]1
InChIKey: FCQHLVOBGNNKBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 109.59, QED 0.59
Compound (SMILES): Cn1cc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)ccc1=O
InChIKey: ZTVPMYBJPZDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 346.35, ALogP 2.64, HBA 8, HBD 1, PSA 98.73, QED 0.61
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1CC1CC1
InChIKey: KFXYTFPWHUKNNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human A2A receptor expressed in HeLa cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 386.42, ALogP 3.51, HBA 8, HBD 1, PSA 98.73, QED 0.54
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@H](C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGXIAUQCPAQVBR-APPMPJGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 receptor assessed as inhibition of MCP1-induced calcium flux in human monocytes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.56, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: XHWIJMYLOJKSST-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.79, ALogP 4.96, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@](C)(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: UAKDPJAUOVRMIX-FRKLKZNZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125]hMCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 550.59, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: COHGAWYVUMIFCS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.84, ALogP 5.2, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: BIFWAJIKBGURHJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.82, ALogP 4.05, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: JVVHLTXQSFRAFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.82, ALogP 4.81, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FOIIYTALCBINLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.79, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FIPRYNJHSXMAOS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 428.84, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor transfected in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIKey: JOBKFJOPMWJCEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIKey: APBBPNOWHFPBMZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIKey: BUMBTDCRGILJJM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F
InChIKey: UXFAKWBTPNUZRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F
InChIKey: WTDJZXIANMNOOX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIKey: SUQCZNPRHQYYQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73