lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: XQUXMRXOJHGPCU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.45, ALogP 5.66, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2c1
InChIKey: XYRLFBSZSQHAJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.39, ALogP 4.35, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2ccco2)C3)cc1
InChIKey: YSYZWVWSPCLBNZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.43, ALogP 3.71, HBA 4, HBD 2, PSA 91.23, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: UIDZLCOJXTUNII-RUZDIDTESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC2CC(c3cc[n+]([O-])cc3)=NO2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: SWXCFUKUNYIBGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.38, ALogP 4.18, HBA 6, HBD 1, PSA 96.09, QED 0.34
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1[C@@H](O)C2
InChIKey: IKLFPVAAXYPLEK-ATSKTCODSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.88, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: ZIIZEJMMSHEFJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.41, ALogP 4.26, HBA 3, HBD 3, PSA 91.44, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NCC2CCN(C(=N)NC(=O)OCc3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: HBPXQJPXONQAKC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 5077 nM (pChEMBL 5.289999961853027)
Descriptors: MW 597.54, ALogP 6.23, HBA 5, HBD 3, PSA 103.75, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C3CCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: AMZLIHVZFBYWEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 4035 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.49, ALogP 6.15, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1ccc(Cl)cc1
InChIKey: XZNYDFZVRMSHDY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 348.79, ALogP 4.3, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CSc1nc2c(Nc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MPSYCXGMJNXUHL-XNIJJKJLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.44, ALogP 0.9, HBA 10, HBD 4, PSA 125.55, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(I)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: QZPPOPJGCFXELG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.35, ALogP 1.25, HBA 7, HBD 3, PSA 111.21, QED 0.37
Compound (SMILES): C=Cc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FUAUZBPHJILXLH-AEVYOOLXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.42, ALogP 0.77, HBA 9, HBD 3, PSA 116.76, QED 0.59
Compound (SMILES): O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: KLFCJXAPIFIIFR-UHFFFAOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Inhibitory concentration against [3H]-DHT binding to human sex hormone-binding globulin (SHBG)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.25, ALogP 2.23, HBA 4, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AOFQWNWLLGZQNE-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.49, ALogP 1.88, HBA 10, HBD 4, PSA 128.79, QED 0.35
Compound (SMILES): CC(C)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: SMQMMNCKAYAHJT-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.2, ALogP 1.86, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CC[C@H]2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-VWLOTQADSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: WXUZGCQTOVWUDO-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 528.01, ALogP 3.62, HBA 7, HBD 1, PSA 104.16, QED 0.4
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc2ccccc12)P(=O)(O)O
InChIKey: BNXBJUGVJRQKSF-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.19, ALogP 1.38, HBA 3, HBD 5, PSA 135.29, QED 0.53
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)c3ccc(OC)c(OCCc4ccc(Cl)cc4Cl)c3)CC2)cn1
InChIKey: OPEJJPYJOQCIBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 544.48, ALogP 5.67, HBA 6, HBD 1, PSA 72.92, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCC2CCC(CN)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: DPKSMFRDSXBELI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 9345 nM (pChEMBL 5.03000020980835)
Descriptors: MW 465.42, ALogP 5.12, HBA 4, HBD 2, PSA 73.58, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(Cc1nc3cc(C(F)(F)F)ccc3s1)cn2CC(=O)O
InChIKey: OMRPWZWTFRKTCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.41, ALogP 5.25, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc3c(F)c(F)cc(F)c3s1)cn2CC(=O)O
InChIKey: JFCAIUYRRZCNPW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.38, ALogP 4.35, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): O=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1
InChIKey: LMURKYCYIKGIMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.4, ALogP 4.97, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-XMJNPIQJSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): O=C(O)CCn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VZEFZFGCCPPMQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.39, ALogP 4.73, HBA 4, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RZVVSRYTCCIQJG-QUAHOIDUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 670.77, ALogP 0.17, HBA 7, HBD 8, PSA 218.84, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZLADCKHHHMLAMG-HNDFRXHXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 644.73, ALogP -0.32, HBA 7, HBD 9, PSA 227.63, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: XYNJMRDMTUJTTG-LAJGZZDBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 715.82, ALogP -1.67, HBA 8, HBD 11, PSA 292.03, QED 0.06
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MXKBENUBDBSYCW-GCXHJFECSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 743.87, ALogP -0.89, HBA 8, HBD 11, PSA 292.03, QED 0.06
Compound (SMILES): NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KQODWMUBYGJESZ-GWMMUDDPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 687.76, ALogP -1.67, HBA 8, HBD 9, PSA 273.22, QED 0.07
Compound (SMILES): NC(=O)CC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NAWXGQPEDXCNJF-ZVBOOHQUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 701.79, ALogP -1.28, HBA 8, HBD 9, PSA 273.22, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: QIZZLDFGVSXENK-ZVBOOHQUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 702.77, ALogP -0.47, HBA 8, HBD 10, PSA 264.93, QED 0.07
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MZBLVXSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of endomorphin-2 binding to rat brain mu opioid receptor
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZCSVVRGSLXJIEE-LMHKMPGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of endomorphin-2 binding to rat brain mu opioid receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZCSVVRGSLXJIEE-AKOOALSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of endomorphin-2 binding to rat brain mu opioid receptor
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): c1cn(CCCNc2[nH]cnc3ncnc2-3)cn1
InChIKey: YRKNUEQFXHPPDI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.27, ALogP 1, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): c1ccc(CNc2[nH]cnc3ncnc2-3)nc1
InChIKey: HZXVLXGTEHXACU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 226.24, ALogP 1.31, HBA 5, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): CCC(CC)COc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: WDJZIEHFYCTEMU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.1, ALogP 4.65, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2c(-c3ccco3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXUMKHWIYLNLDA-UVLLPENVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.44, ALogP 1.39, HBA 10, HBD 3, PSA 129.9, QED 0.44
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: IGDUYYPNRWRNRT-VKGMXUHCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: BYDYYXDWYBWSRU-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 486.75, ALogP 5.68, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl
InChIKey: JIQRGFZMYYMAHF-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 497.93, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.41
Compound (SMILES): COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: FLDRISVQKHOVEE-RUZDIDTESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(c1ccc(CO)c(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2cc[n+]([O-])cc2)CC1
InChIKey: WRUXTLLPAKHXAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.43, ALogP 3.7, HBA 5, HBD 1, PSA 79.95, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: UAMXEKYHGKDQPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.42, ALogP 3.47, HBA 5, HBD 0, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c12
InChIKey: VKCHKAQCSBEZSI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(OC(C)C)ccn2)cc1
InChIKey: IXCNPYDLBSNFGK-NDEPHWFRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.63, ALogP 5.81, HBA 4, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): CC1(C(=O)CC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QDOPVBPHOQDBJS-JKQUCLBSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.73, ALogP 7.35, HBA 4, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIKey: KTPFSPDDZUMWHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 580.4, ALogP 3.53, HBA 8, HBD 2, PSA 134.12, QED 0.26
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1
InChIKey: PGZQYDHNPSNUGV-MHZLTWQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.63, ALogP 5.81, HBA 4, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIKey: BNBWGVDBRHRJFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 406.11, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCBr)CC2)C(=O)N1
InChIKey: YDMULAZNHVGCAM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.25, ALogP 2.82, HBA 6, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O
InChIKey: LRCLIDIMQAJTGZ-GQCTYLIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.28, ALogP 2.26, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(F)cc21
InChIKey: YAKLHRCDDYEKID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2c(Cl)cccc21
InChIKey: CDWSQWCRQNBXLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.8, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(N3CCOCC3)cc21
InChIKey: ZFHMZAGFUQFFEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.47, ALogP 4.18, HBA 6, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): COCO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: LHSZBYIVFZJSTN-CWLLNSANSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.93, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C3CCCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: DEEGMNGYQUUMOX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 6217 nM (pChEMBL 5.210000038146973)
Descriptors: MW 533.54, ALogP 6.79, HBA 4, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2
InChIKey: XLHPOAMYVQMRPZ-RUZDIDTESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cncc(OC(C)C)c2)cc1
InChIKey: WYUSDRJVFNOJMX-NDEPHWFRSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.63, ALogP 5.81, HBA 4, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2c(-c3ccco3)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LDXFVXJMYJLLMP-KHTYJDQRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.4, ALogP 1.44, HBA 10, HBD 4, PSA 138.69, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LBGGQIAZTSASMY-QZLCNWOESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 583.69, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LBGGQIAZTSASMY-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.69, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC3CCCCC3)c2)cc1
InChIKey: GHHCVPBGRPSZLP-YTTGMZPUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.71, ALogP 7.34, HBA 3, HBD 1, PSA 58.64, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLLJFSCSXTYVTN-UPWOUFKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2660.96
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XQMPAWYRHAOJTE-JLQTWWGSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1959.23
Compound (SMILES): CC(C)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: GIJHNOWTLZLFTF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.38, ALogP 2.83, HBA 6, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: KYHVTMFADJNSGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.36, ALogP 4.34, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1
InChIKey: UCRPVICLPLVRAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.59, ALogP 5.63, HBA 3, HBD 3, PSA 90.12, QED 0.46
Compound (SMILES): CN1C2CCCC1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JBONEHVIUFEJGP-MHJFOBGBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(F)ccc21
InChIKey: MZZSMPKRYXXFET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2c(Cl)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DEYFUYKBEXDSSK-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.79, ALogP 0.83, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC3CCCC3)c2)cc1
InChIKey: NLEWIEMYSHUTEO-HKBQPEDESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.68, ALogP 6.95, HBA 3, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)cc(C(C)C)c1O
InChIKey: PFUQJKKBXJZCRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.17, ALogP 6.65, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O
InChIKey: JGGAMHOLNQQBQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.3, ALogP 3.07, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(O)cc1
InChIKey: JRNSRWHZOUBRQN-FPYGCLRLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@H]3C[C@H]3C2)c2ccccc2)c1
InChIKey: LJEDBHVTQZZEDP-IQCGEYIDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2c1
InChIKey: IZPJNGSNFRVSDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)Cc2ccsc2)C3)cc1
InChIKey: JBBFQBICOPNJQP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.53, ALogP 4.11, HBA 4, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: PLIBHWCMLUVSLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.43, ALogP 4.66, HBA 5, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(F)c21
InChIKey: HMVAUYQQSPIFND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.35, ALogP 4.48, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)c3ccco3)C4)cc2)CC1
InChIKey: CGKGJGLHSCEWHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.47, ALogP 2.16, HBA 6, HBD 2, PSA 97.71, QED 0.67
Compound (SMILES): CN1C2C[C@H](OC(c3ccccc3)c3ccccc3)CC1[C@@H](O)C2
InChIKey: LBGCRMGYOOCENN-PCODVIEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.44, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): COc1cc([C@H]2OC[C@]3(CO)[C@H](C)[C@H]2C(C)=C[C@@H]3C)ccc1O
InChIKey: JVGXICUTXHMMNN-KFNRRLBXSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Inhibitory concentration against [3H]-DHT binding to human sex hormone-binding globulin (SHBG)
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.41, ALogP 3.3, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): Oc1ccc(C2=COc3cc(O)ccc3C2)cc1
InChIKey: QCNUDDPWPNUALZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 240.26, ALogP 3.07, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12
InChIKey: DAWLNTRBKOHYSO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 299.37, ALogP 2.13, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: ZXPJAGFGRMDIOY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.44, ALogP 2.47, HBA 4, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1CCCCC1
InChIKey: ARYNCFZWMNROAX-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.33, ALogP 5.36, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: MMACXAIBJOUIOH-FAPGNOQXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 700.85, ALogP 0.38, HBA 7, HBD 10, PSA 262.93, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MMACXAIBJOUIOH-XQVPNCLKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 700.85, ALogP 0.38, HBA 7, HBD 10, PSA 262.93, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: HNDKSLSVZSSSIT-PZNYKHOMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 698.83, ALogP 0.16, HBA 7, HBD 10, PSA 262.93, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: HNDKSLSVZSSSIT-MVWMGFIASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 698.83, ALogP 0.16, HBA 7, HBD 10, PSA 262.93, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](NC(=O)CCNC(=N)N)CSSC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: OCJGKWVBYGMGLC-YUMYIRISSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 687.85, ALogP -1.66, HBA 9, HBD 11, PSA 283.29, QED 0.06
Compound (SMILES): OC[C@H]1O[C@@H](n2c(Cl)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NBHKGNMCGIWLCT-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.83, ALogP 0.79, HBA 9, HBD 3, PSA 116.76, QED 0.55
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for kainate Glutamate receptor GluR6 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Cc1cc2ccccc2o1)c1ccc(O)cc1O
InChIKey: BSEPKUCEKATJSD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor Alpha
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 268.27, ALogP 3.27, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: BUBFNVUAHRKJPI-AERWKNDNSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: RWOJSSMXJHCDAR-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 537.49, ALogP 6.8, HBA 2, HBD 2, PSA 59.8, QED 0.24
Compound (SMILES): CN(C)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: XRCPDAHPZJLRDG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 593.6, ALogP 7.77, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)c4)c3)c2c1.[Br-].[Br-]
InChIKey: XMJPZSXVADLEHT-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 645.68, ALogP 8.84, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: FHPFLXTUHHGXNB-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 717.74, ALogP 11.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: HCJVGPMVWUJDCJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 786.63, ALogP 12.48, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: BGAHIISZJMSUNF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 537.49, ALogP 6.8, HBA 2, HBD 2, PSA 59.8, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(/C(C)=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: CCIJBOQESPRHPT-XSFVSMFZSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Estrogen-Related Receptor gamma activity in FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.41, ALogP 3.39, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: BCCRAFCMMIFCKU-WRBWEIJPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Oc1nc2ccc(Cl)cc2n1Cc1cccc2ccccc12
InChIKey: LFXDSIHELZJCMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.77, ALogP 4.6, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Oc1nc2ccc(Cl)cc2n1Cc1ccc2ccccc2c1
InChIKey: KJEVEUACKYEJQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.77, ALogP 4.6, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CC1(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: KTPYDYSZADMEGK-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.45, ALogP 7.49, HBA 2, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CF)COP(=O)(O)O
InChIKey: QCYIVIRLUVTLGV-XTXLJPNXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 10 nM (pChEMBL 8)
Descriptors: MW 438.52, ALogP 6.01, HBA 4, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5[nH]cnc45)CC3)cccc2n1
InChIKey: FGBDLJIVZVBTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.51, ALogP 3.62, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): C[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LXCXBRDVOKYSOA-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.5, ALogP 2.9, HBA 9, HBD 3, PSA 108.56, QED 0.44
Compound (SMILES): COc1cc(-c2cc(=O)c3cc(O)ccc3o2)ccc1O
InChIKey: KKRDHOHXRPHWRL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76